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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 09:36:22 2019
Host name : nazare077.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 18.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.660047 0.000000 1.000000 0.000000
IC 2.660047 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 189988.73 MHz ( 6.337342 cm-1)
@ Nuclear repulsion energy : 81.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F pz 11 - 12
5 F pz 17 - 18
6 F dxx 19 + 20
7 F dyy 25 + 26
8 F dzz 29 + 30
Symmetry B3u( 2)
9 F px 7 + 8
10 F px 13 + 14
11 F dxz 23 - 24
Symmetry B2u( 3)
12 F py 9 + 10
13 F py 15 + 16
14 F dyz 27 - 28
Symmetry B1g( 4)
15 F dxy 21 + 22
Symmetry B1u( 5)
16 F s 1 - 2
17 F s 3 - 4
18 F s 5 - 6
19 F pz 11 + 12
20 F pz 17 + 18
21 F dxx 19 - 20
22 F dyy 25 - 26
23 F dzz 29 - 30
Symmetry B2g( 6)
24 F px 7 - 8
25 F px 13 - 14
26 F dxz 23 + 24
Symmetry B3g( 7)
27 F py 9 - 10
28 F py 15 - 16
29 F dyz 27 + 28
Symmetry Au ( 8)
30 F dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.05 seconds
Total wall time used in HERMIT: 0.04 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
-26.837574 -2.327337 -0.439606
Huckel EHT eigenvalues for symmetry : 2
-1.061929
Huckel EHT eigenvalues for symmetry : 3
-1.061929
Huckel EHT eigenvalues for symmetry : 5
-26.486890 -1.188662 -0.090331
Huckel EHT eigenvalues for symmetry : 6
-0.398071
Huckel EHT eigenvalues for symmetry : 7
-0.398071
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:36:22 2019
Host name : nazare077.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 -189.378961405 8.21D+00 -1.89D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.887729
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -191.515565992 2.16D+00 -2.14D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.873801
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -191.716738447 9.17D-01 -2.01D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.897891
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -191.742654195 1.00D-01 -2.59D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891095
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -191.743381543 1.73D-02 -7.27D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891094
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -191.743398304 8.68D-04 -1.68D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891027
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -191.743398339 1.59D-04 -3.52D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891029
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -191.743398340 9.79D-06 -7.96D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.891028
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -191.743398340 6.22D-07 -4.32D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -191.743398339970 6.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.97574181 -3.27836672 -1.30705231 1.03255683 1.44448610
2.94172922 4.97179964 7.50752307
2 B3u -1.90124377 0.90839479 4.23754554
3 B2u -1.90124377 0.90839479 4.23754554
4 B1g 2.94172922
5 B1u -26.79959204 -1.20784618 0.83698597 2.87553431 3.80912997
4.77051912 9.30201195 12.38304263
6 B2g -0.04525033 1.62814372 6.70560324
7 B3g -0.04525033 1.62814372 6.70560324
8 Au 4.77051912
E(LUMO) : 0.83698597 au (symmetry 5)
- E(HOMO) : -0.04525033 au (symmetry 7)
------------------------------------------
gap : 0.88223630 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.021 0.005
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -191.743398339970
@ Nuclear repulsion: 81.000000000000
@ Electronic energy: -272.743398339970
@ Final gradient norm: 0.000000621539
Date and time (Linux) : Wed Oct 9 09:36:22 2019
Host name : nazare077.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.6981 -0.1404 0.0802 -0.0572 -0.2962 -0.0000 -0.5560
2 F :s -0.0044 0.5113 0.4295 -0.2166 -1.3296 -0.0000 -1.1082
3 F :s 0.0058 -0.1896 0.0667 -0.1606 1.7360 0.0000 1.0120
4 F :pz -0.0168 -0.5466 0.7258 0.4038 -0.3939 0.0000 -0.0832
5 F :pz 0.0082 0.2498 -0.2274 -1.6134 0.0304 -0.0000 -0.7859
6 F :dxx -0.0023 -0.0149 0.0147 0.0069 -0.0908 0.2946 -0.3396
7 F :dyy -0.0023 -0.0149 0.0147 0.0069 -0.0908 -0.2946 -0.3396
8 F :dzz 0.0041 0.0551 -0.0539 -0.0035 -0.1711 0.0000 0.5145
Orbital 8
1 F :s 0.9926
2 F :s 4.4914
3 F :s -2.0258
4 F :pz 0.3788
5 F :pz -0.0259
6 F :dxx -0.4754
7 F :dyy -0.4754
8 F :dzz -1.0536
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7541 0.6015 0.5779
2 F :px -0.2666 -0.8803 -0.3955
3 F :dxz -0.0573 -0.0574 0.6841
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7541 0.6015 0.5779
2 F :py -0.2666 -0.8803 -0.3955
3 F :dyz -0.0573 -0.0574 0.6841
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 F :dxy 0.5892
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7219 -0.0105 0.0757 -0.5582 -0.1447 -0.0000 0.2246
2 F :s 0.0400 0.5823 -0.1024 -2.0336 -0.9290 -0.0000 2.5244
3 F :s -0.0130 0.3601 -9.3623 15.0238 6.6975 0.0000 8.2465
4 F :pz -0.0236 0.4112 -0.1427 -0.9507 0.3498 -0.0000 -0.5629
5 F :pz 0.0088 -0.1495 3.4837 -3.3306 -1.9735 -0.0000 -2.1913
6 F :dxx -0.0021 0.0075 0.0279 -0.0417 -0.2635 -0.4726 -0.8183
7 F :dyy -0.0021 0.0075 0.0279 -0.0417 -0.2635 0.4726 -0.8183
8 F :dzz 0.0014 -0.0122 0.0130 -0.1014 0.2933 0.0000 -0.5417
Orbital 8
1 F :s 2.3179
2 F :s 7.2640
3 F :s -7.6799
4 F :pz -3.6558
5 F :pz 2.5604
6 F :dxx -0.1965
7 F :dyy -0.1965
8 F :dzz 0.6610
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 F :px 0.7693 -0.9703 -1.9087
2 F :px 0.6587 2.1362 0.3254
3 F :dxz 0.0378 -0.1645 1.5293
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 F :py 0.7693 -0.9703 -1.9087
2 F :py 0.6587 2.1362 0.3254
3 F :dyz 0.0378 -0.1645 1.5293
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 F :dxy 0.9453
Total CPU time used in SIRIUS : 0.05 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:36:22 2019
Host name : nazare077.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster MP2 energy : -192.0627799460066001
Iter. 1: Coupled cluster CC2 energy : -192.0627264888148886
Iter. 2: Coupled cluster CC2 energy : -192.0636519908471485
Iter. 3: Coupled cluster CC2 energy : -192.0637424336909760
Iter. 4: Coupled cluster CC2 energy : -192.0637369955840938
Iter. 5: Coupled cluster CC2 energy : -192.0637370480944242
Iter. 6: Coupled cluster CC2 energy : -192.0637370747920158
Iter. 7: Coupled cluster CC2 energy : -192.0637370665923811
CC2 energy converged to within 0.10D-07 is -192.063737066592
Final 2-norm of the CC vector function: 5.40616050D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total MP2 energy: -192.0627799460
Total CC2 energy: -192.0637370666
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1722013492 31.8972212841
2 1.3729012303 37.3585428598
3 1.5977317916 43.4764936444
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -190.891535717408630
@@ 1 2 -190.690835836299016
@@ 1 3 -190.466005275040970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2695 %
Double Excitation Contribution : 0.7305 %
||T1||/||T2|| : 11.6575
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 | | -0.704165 |
| 7 7 | 1 1 | 34 | | 0.704166 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.019509 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | -0.019512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199268
Printed all double excitations greater than 0.017093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 37.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5124 %
Double Excitation Contribution : 1.4876 %
||T1||/||T2|| : 8.1377
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 | | -0.416958 |
| 6 6 | 1 1 | 32 | | 0.611075 |
| 7 7 | 1 1 | 34 | | 0.611076 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | 1901 | -0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7901 %
Double Excitation Contribution : 4.2099 %
||T1||/||T2|| : 4.7701
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 | | 0.880248 |
| 6 6 | 1 1 | 32 | | 0.271646 |
| 7 7 | 1 1 | 34 | | 0.271646 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | 522 | -0.064903 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | 587 | -0.064903 |
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.083891 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.083894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041036
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5199
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0621920263 28.9037153322
2 1.1194248848 30.4611006339
3 1.4790242851 40.2462980766
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.001545040298311
@@ 1 2 -190.944312181814553
@@ 1 3 -190.584712781532716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8043 %
Double Excitation Contribution (+/-): 0.0812 % / 0.1145 %
||T1||/||T2|| : 22.5817
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 | | 0.692690 |
| 7 7 | 1 1 | 34 | | 0.692690 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 32 11 | (+) 507 | 0.002302 |
| 6 1 6 1 | 1 2 1 3 | 32 12 | (+) 508 | -0.002354 |
| 7 1 7 1 | 1 1 1 3 | 34 11 | (+) 572 | 0.002302 |
| 7 1 7 1 | 1 2 1 3 | 34 12 | (+) 573 | -0.002354 |
| 5 2 5 2 | 1 1 2 1 | 26 16 | (+) 341 | 0.001794 |
| 6 2 6 2 | 1 1 1 1 | 32 16 | (+) 512 | 0.005974 |
| 6 2 6 2 | 2 1 1 1 | 33 16 | (-) 544 | 0.002740 |
| 6 2 6 2 | 1 2 1 1 | 32 17 | (+) 513 | -0.002266 |
| 7 2 7 2 | 1 1 1 1 | 34 16 | (+) 577 | 0.001996 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | (+) 611 | -0.001783 |
| 7 2 7 2 | 2 1 1 1 | 35 16 | (-) 611 | 0.002275 |
| 5 3 5 3 | 1 1 2 1 | 26 18 | (+) 343 | 0.001794 |
| 6 3 6 3 | 1 1 1 1 | 32 18 | (+) 514 | 0.001996 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | (+) 546 | -0.001783 |
| 6 3 6 3 | 2 1 1 1 | 33 18 | (-) 546 | 0.002275 |
| 7 3 7 3 | 1 1 1 1 | 34 18 | (+) 579 | 0.005974 |
| 7 3 7 3 | 2 1 1 1 | 35 18 | (-) 613 | 0.002740 |
| 7 3 7 3 | 1 2 1 1 | 34 19 | (+) 580 | -0.002266 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | -0.004300 |
| 6 5 6 5 | 1 2 1 2 | 32 27 | (+) 523 | -0.002005 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | -0.004300 |
| 7 5 7 5 | 1 2 1 2 | 34 27 | (+) 588 | -0.002005 |
| 6 6 6 6 | 2 1 1 1 | 33 32 | (-) 560 | -0.002635 |
| 7 6 7 6 | 1 1 1 1 | 34 32 | (+) 593 | -0.005553 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | (+) 627 | 0.003135 |
| 7 6 7 6 | 2 1 1 1 | 35 32 | (-) 627 | -0.002531 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | (+) 594 | 0.003135 |
| 7 6 7 6 | 1 2 1 1 | 34 33 | (-) 594 | 0.002531 |
| 7 6 7 6 | 2 2 1 1 | 35 33 | (+) 628 | 0.002206 |
| 7 7 7 7 | 2 1 1 1 | 35 34 | (-) 629 | -0.002635 |
| 6 2 5 1 | 1 1 2 3 | 15 5 | (-) 740 | 0.002047 |
| 6 2 5 1 | 1 2 2 3 | 15 6 | (-) 741 | -0.003468 |
| 5 2 6 1 | 3 2 1 2 | 19 4 | (+) 805 | 0.001940 |
| 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | 0.003494 |
| 5 2 6 1 | 2 1 1 3 | 18 5 | (+) 788 | 0.002769 |
| 5 2 6 1 | 3 2 1 3 | 19 6 | (+) 807 | -0.002122 |
| 6 1 5 2 | 1 2 2 1 | 15 8 | (+) 743 | 0.003710 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (+) 744 | 0.002592 |
| 6 1 5 2 | 1 3 2 1 | 15 9 | (-) 744 | -0.003537 |
| 6 1 5 2 | 1 4 2 1 | 15 10 | (+) 745 | -0.001855 |
| 5 1 6 2 | 3 3 1 1 | 19 9 | (-) 810 | 0.002181 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (+) 747 | 0.002592 |
| 6 4 5 3 | 1 1 2 1 | 15 12 | (-) 747 | -0.003537 |
| 5 4 6 3 | 3 1 1 1 | 19 12 | (-) 813 | 0.002181 |
| 5 6 6 5 | 1 1 1 2 | 17 15 | (-) 781 | -0.001909 |
| 5 6 6 5 | 3 1 1 2 | 19 15 | (-) 816 | -0.003329 |
| 5 6 6 5 | 4 1 1 2 | 20 15 | (-) 835 | -0.004495 |
| 8 6 7 5 | 1 1 1 2 | 23 15 | (-) 898 | 0.004495 |
| 8 5 7 6 | 1 4 1 1 | 23 20 | (+) 903 | -0.003272 |
| 7 3 5 1 | 1 1 2 3 | 15 5 | (-) 1016 | 0.002047 |
| 7 3 5 1 | 1 2 2 3 | 15 6 | (-) 1017 | -0.003468 |
| 5 3 7 1 | 3 2 1 2 | 20 4 | (+) 1100 | 0.001940 |
| 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.003494 |
| 5 3 7 1 | 2 1 1 3 | 19 5 | (+) 1082 | 0.002769 |
| 5 3 7 1 | 3 2 1 3 | 20 6 | (+) 1102 | -0.002122 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (+) 1018 | 0.002592 |
| 7 4 5 2 | 1 1 2 1 | 15 7 | (-) 1018 | -0.003537 |
| 5 4 7 2 | 3 1 1 1 | 20 7 | (-) 1103 | 0.002181 |
| 7 1 5 3 | 1 2 2 1 | 15 9 | (+) 1020 | 0.003710 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (+) 1021 | -0.002592 |
| 7 1 5 3 | 1 3 2 1 | 15 10 | (-) 1021 | 0.003537 |
| 7 1 5 3 | 1 4 2 1 | 15 11 | (+) 1022 | -0.001855 |
| 5 1 7 3 | 3 3 1 1 | 20 10 | (-) 1106 | -0.002181 |
| 8 7 6 5 | 1 1 1 2 | 17 15 | (-) 1057 | 0.004495 |
| 5 7 7 5 | 1 1 1 2 | 18 15 | (-) 1074 | -0.001909 |
| 5 7 7 5 | 3 1 1 2 | 20 15 | (-) 1111 | -0.003329 |
| 5 7 7 5 | 4 1 1 2 | 21 15 | (-) 1131 | 0.004495 |
| 6 3 7 2 | 1 1 1 1 | 12 4 | (+) 1252 | 0.003669 |
| 6 3 7 2 | 1 2 1 1 | 12 5 | (+) 1253 | -0.002152 |
| 7 2 6 3 | 1 1 1 1 | 10 6 | (+) 1233 | 0.003669 |
| 7 2 6 3 | 1 2 1 1 | 10 7 | (+) 1234 | -0.002152 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | (+) 1453 | -0.001929 |
| 6 5 2 1 | 1 3 1 2 | 19 9 | (-) 1453 | 0.003099 |
| 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1457 | -0.002694 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (+) 1458 | -0.002481 |
| 6 5 2 1 | 1 2 1 3 | 19 14 | (-) 1458 | 0.002855 |
| 6 5 2 1 | 1 3 1 3 | 19 15 | (+) 1459 | 0.002365 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | (+) 1492 | -0.001929 |
| 7 5 3 1 | 1 3 1 2 | 21 9 | (-) 1492 | 0.003099 |
| 7 5 3 1 | 1 1 1 3 | 21 13 | (+) 1496 | -0.002694 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (+) 1497 | -0.002481 |
| 7 5 3 1 | 1 2 1 3 | 21 14 | (-) 1497 | 0.002855 |
| 7 5 3 1 | 1 3 1 3 | 21 15 | (+) 1498 | 0.002365 |
| 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.001778 |
| 2 5 6 1 | 1 3 1 2 | 33 9 | (-) 1810 | 0.001967 |
| 2 5 6 1 | 2 1 1 3 | 34 13 | (-) 1847 | 0.003298 |
| 2 5 6 1 | 2 2 1 3 | 34 14 | (-) 1848 | 0.001808 |
| 3 5 7 1 | 1 3 1 2 | 35 9 | (-) 1877 | 0.001967 |
| 3 5 7 1 | 2 1 1 3 | 36 13 | (-) 1916 | 0.003298 |
| 3 5 7 1 | 2 2 1 3 | 36 14 | (-) 1917 | 0.001808 |
| 7 6 3 2 | 1 1 1 1 | 21 19 | (+) 1502 | -0.008466 |
| 1 6 5 2 | 2 1 2 1 | 29 19 | (-) 1698 | -0.004296 |
| 2 6 6 2 | 1 1 1 1 | 33 19 | (-) 1820 | 0.004881 |
| 2 6 6 2 | 2 1 1 1 | 34 19 | (-) 1853 | 0.007762 |
| 3 6 7 2 | 1 1 1 1 | 35 19 | (-) 1887 | 0.004114 |
| 3 6 7 2 | 2 1 1 1 | 36 19 | (-) 1922 | 0.006445 |
| 1 7 5 3 | 2 1 2 1 | 29 21 | (-) 1700 | -0.004296 |
| 2 7 6 3 | 1 1 1 1 | 33 21 | (-) 1822 | 0.004114 |
| 2 7 6 3 | 2 1 1 1 | 34 21 | (-) 1855 | 0.006445 |
| 3 7 7 3 | 1 1 1 1 | 35 21 | (-) 1889 | 0.004881 |
| 3 7 7 3 | 2 1 1 1 | 36 21 | (-) 1924 | 0.007762 |
| 2 1 6 5 | 1 1 1 2 | 33 28 | (+) 1829 | -0.001773 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | (+) 1830 | -0.004005 |
| 2 1 6 5 | 1 2 1 2 | 33 29 | (-) 1830 | 0.003255 |
| 2 1 6 5 | 2 2 1 2 | 34 29 | (-) 1863 | 0.002740 |
| 3 1 7 5 | 1 1 1 2 | 35 28 | (+) 1896 | -0.001773 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | (+) 1897 | -0.004005 |
| 3 1 7 5 | 1 2 1 2 | 35 29 | (-) 1897 | 0.003255 |
| 3 1 7 5 | 2 2 1 2 | 36 29 | (-) 1932 | 0.002740 |
| 2 2 6 6 | 2 1 1 1 | 34 33 | (-) 1867 | 0.004038 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.007517 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | (+) 1936 | 0.003606 |
| 3 2 7 6 | 2 1 1 1 | 36 33 | (-) 1936 | 0.003641 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | (+) 1902 | 0.003606 |
| 3 2 7 6 | 1 2 1 1 | 35 34 | (-) 1902 | -0.003641 |
| 3 2 7 6 | 2 2 1 1 | 36 34 | (+) 1937 | 0.004105 |
| 3 3 7 7 | 2 1 1 1 | 36 35 | (-) 1938 | 0.004038 |
| 2 6 5 1 | 2 1 2 3 | 17 5 | (-) 2080 | 0.002933 |
| 1 6 6 1 | 3 1 1 3 | 20 5 | (-) 2134 | 0.003138 |
| 4 6 7 1 | 1 1 1 3 | 23 5 | (-) 2197 | 0.003138 |
| 4 1 7 6 | 1 3 1 1 | 23 20 | (+) 2212 | 0.002717 |
| 3 7 5 1 | 2 1 2 3 | 17 5 | (-) 2356 | 0.002933 |
| 4 7 6 1 | 1 1 1 3 | 18 5 | (-) 2373 | 0.003138 |
| 1 7 7 1 | 3 1 1 3 | 21 5 | (-) 2430 | -0.003138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199804
Printed all double excitations greater than 0.001770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7540 %
Double Excitation Contribution (+/-): 0.0759 % / 0.1701 %
||T1||/||T2|| : 20.1357
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 | | 0.704993 |
| 7 7 | 1 1 | 34 | | -0.704993 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 21 19 | (-) 1502 | -0.010238 |
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.011553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.009920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.2375 % / 0.5853 %
||T1||/||T2|| : 10.9791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 11 | | 0.285818 |
| 5 5 | 1 2 | 26 | | -0.932064 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 32 26 | (+) 522 | 0.021524 |
| 6 5 6 5 | 1 1 1 2 | 32 26 | (-) 522 | 0.031156 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (+) 587 | 0.021524 |
| 7 5 7 5 | 1 1 1 2 | 34 26 | (-) 587 | 0.031156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.018141
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685790313 12.7506840521
2 1.6563581654 45.0717984285
3 2.0313561995 55.2760140129
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.595158035340148
@@ 2 2 -190.407378901175406
@@ 2 3 -190.032380867054400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1529 %
Double Excitation Contribution : 1.8471 %
||T1||/||T2|| : 7.2897
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 | | 0.989996 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.040436 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.065394 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.056624 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.029593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7428 %
Double Excitation Contribution : 2.2572 %
||T1||/||T2|| : 6.5804
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 | | 0.983425 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | 172 | -0.053815 |
| 6 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.047218 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.052056 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033656 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.036635 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | 1678 | 0.033529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0530 %
Double Excitation Contribution : 99.9470 %
||T1||/||T2|| : 0.0230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | -0.022328 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.603124 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.776276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.004606
Printed all double excitations greater than 0.199947
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4361825008 11.8691296145
2 1.6197538108 44.0757432720
3 2.0313549179 55.2759791367
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.627554565808964
@@ 2 2 -190.443983255764778
@@ 2 3 -190.032382148732097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4166 %
Double Excitation Contribution (+/-): 0.1873 % / 0.3961 %
||T1||/||T2|| : 13.0539
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 | | 0.995225 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.029347 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.025012 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.027854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1706 % / 0.4931 %
||T1||/||T2|| : 12.2337
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 | | 0.986590 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 5 3 1 2 | 11 8 | (+) 172 | -0.017516 |
| 1 1 2 1 | 5 3 1 2 | 11 8 | (-) 172 | 0.027748 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | -0.019781 |
| 6 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | 0.025652 |
| 6 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | -0.016572 |
| 2 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | 0.017775 |
| 1 1 6 5 | 5 3 1 1 | 22 25 | (-) 1678 | -0.016512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1829 %
Double Excitation Contribution (+/-): 16.3237 % / 83.4934 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 18 | | 0.040025 |
| 6 5 | 1 2 | 15 | | 0.010072 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | -0.406623 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.404023 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.356861 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.734757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.008553
Printed all double excitations greater than 0.199817
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4685787670 12.7506768609
2 1.6563580291 45.0717947204
3 2.0314479099 55.2785095793
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.595158299613445
@@ 3 2 -190.407379037446248
@@ 3 3 -190.032289156673357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1529 %
Double Excitation Contribution : 1.8471 %
||T1||/||T2|| : 7.2897
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 | | 0.989996 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.056624 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.065395 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.040433 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.029593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 45.0718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7427 %
Double Excitation Contribution : 2.2573 %
||T1||/||T2|| : 6.5804
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 | | 0.983427 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | 172 | -0.052056 |
| 7 1 5 1 | 2 2 1 2 | 14 7 | 152 | -0.047219 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | 174 | -0.053816 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | 1680 | 0.033531 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | 1673 | -0.036635 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | 1678 | 0.033658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.030048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0009 %
Double Excitation Contribution : 99.9991 %
||T1||/||T2|| : 0.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 5 | | 0.002174 |
+-----------------------------------------------------------------------------+
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.999988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4361824963 11.8691294930
2 1.6197537258 44.0757409573
3 2.0313544199 55.2759655858
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.627554570273276
@@ 3 2 -190.443983340826378
@@ 3 3 -190.032382646718332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4166 %
Double Excitation Contribution (+/-): 0.1873 % / 0.3961 %
||T1||/||T2|| : 13.0539
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 | | 0.995225 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.027854 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.029347 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.025012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.015276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 44.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1706 % / 0.4931 %
||T1||/||T2|| : 12.2337
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 | | -0.986590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 3 1 2 | 11 8 | (+) 172 | 0.019781 |
| 1 1 3 1 | 4 3 1 2 | 11 8 | (-) 172 | -0.025652 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (+) 174 | 0.017516 |
| 7 1 5 1 | 1 3 1 2 | 13 8 | (-) 174 | -0.027748 |
| 7 1 1 5 | 1 4 1 1 | 1 26 | (-) 1680 | 0.016512 |
| 3 1 5 5 | 2 3 2 1 | 17 25 | (-) 1673 | -0.017775 |
| 1 1 7 5 | 4 3 1 1 | 22 25 | (-) 1678 | 0.016572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 55.2760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1841 %
Double Excitation Contribution (+/-): 14.0757 % / 85.7403 %
||T1||/||T2|| : 0.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 19 | | 0.040132 |
| 7 5 | 1 2 | 15 | | 0.010204 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.332739 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.412077 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.375172 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.758958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.008581
Printed all double excitations greater than 0.199816
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.421
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1585411883 31.5255093981
2 1.1722015900 31.8972278358
3 1.7645966451 48.0171172842
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.905195878285667
@@ 4 2 -190.891535476637301
@@ 4 3 -190.299140421537118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 31.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2085 %
Double Excitation Contribution : 0.7915 %
||T1||/||T2|| : 11.1957
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 | | 0.703666 |
| 7 6 | 1 1 | 10 | | -0.703666 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | 107 | -0.005062 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | 130 | 0.007896 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | -0.006576 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | 132 | 0.004489 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | 153 | 0.008367 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | 222 | -0.008367 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | 155 | 0.005251 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | 224 | -0.005251 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | 157 | 0.004668 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | 226 | -0.004668 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | 327 | 0.005062 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | 328 | -0.007896 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | 331 | -0.008367 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | 334 | -0.008367 |
| 5 6 7 5 | 1 1 1 2 | 18 15 | 340 | -0.004806 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | 342 | 0.010302 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | 345 | -0.010302 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | 0.006576 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | 397 | -0.004489 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | 400 | -0.005251 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | 403 | -0.005251 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | 446 | -0.004668 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | 449 | -0.004668 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | 383 | 0.010302 |
| 7 5 5 6 | 1 3 2 1 | 15 19 | 429 | 0.004806 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | 475 | 0.010302 |
| 8 5 6 6 | 1 1 1 1 | 17 17 | 385 | 0.006793 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | 431 | 0.004392 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | 477 | 0.006793 |
| 5 5 7 6 | 1 1 1 1 | 18 17 | 386 | 0.003582 |
| 5 5 7 6 | 2 1 1 1 | 19 17 | 387 | 0.005544 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | 409 | -0.004392 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | 411 | 0.006793 |
| 5 5 7 6 | 6 2 1 1 | 23 18 | 414 | -0.006793 |
| 5 5 7 6 | 3 3 1 1 | 20 19 | 434 | 0.003582 |
| 5 5 7 6 | 6 3 1 1 | 23 19 | 437 | -0.003582 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | 457 | 0.005544 |
| 5 5 7 6 | 6 4 1 1 | 23 20 | 460 | -0.005544 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | 478 | 0.003582 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | 479 | 0.005544 |
| 4 1 1 1 | 1 1 2 2 | 2 6 | 596 | 0.004651 |
| 3 1 2 1 | 1 1 1 2 | 4 6 | 598 | -0.004651 |
| 7 1 6 1 | 2 3 1 2 | 11 8 | 631 | 0.005110 |
| 6 1 7 1 | 2 3 1 2 | 13 8 | 633 | -0.005110 |
| 4 5 1 5 | 1 6 2 1 | 2 25 | 843 | -0.005723 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | 857 | -0.005110 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | 870 | 0.004866 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | 895 | 0.004338 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | 922 | -0.004651 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | 897 | 0.005180 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | 911 | -0.006410 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | 873 | 0.005723 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | 913 | -0.007238 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | 876 | 0.007825 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | 927 | -0.005110 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | 852 | -0.004651 |
| 7 5 6 5 | 2 2 1 2 | 11 27 | 878 | 0.007825 |
| 6 5 7 5 | 2 5 1 1 | 13 24 | 841 | 0.005723 |
| 4 6 1 6 | 1 2 1 1 | 1 33 | 946 | -0.007825 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | 948 | -0.007825 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | 940 | -0.004866 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | 943 | 0.005723 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | 965 | -0.005180 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | 967 | -0.004338 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | 981 | 0.007238 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | 983 | 0.006410 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | 1093 | -0.006236 |
| 1 6 7 1 | 2 1 1 2 | 20 3 | 1050 | -0.003671 |
| 1 6 7 1 | 5 1 1 2 | 23 3 | 1053 | -0.003671 |
| 1 6 7 1 | 2 1 1 3 | 20 5 | 1096 | -0.006940 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | 1099 | -0.006940 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | 1357 | 0.006236 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | 1371 | 0.004172 |
| 7 1 1 6 | 1 1 2 1 | 3 18 | 1378 | 0.003671 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | 1380 | 0.006940 |
| 7 1 1 6 | 1 4 2 1 | 3 21 | 1447 | -0.003671 |
| 7 1 1 6 | 1 4 3 1 | 5 21 | 1449 | -0.006940 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | 1438 | -0.004172 |
| 1 1 7 6 | 1 1 1 1 | 19 18 | 1394 | 0.006172 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | 1441 | -0.006172 |
| 1 1 7 6 | 5 3 1 1 | 23 20 | 1444 | -0.006172 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | 1463 | -0.006172 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1657 | -0.009595 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | 1722 | -0.009257 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | 0.005796 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | 1635 | 0.005812 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | 1712 | -0.011817 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | 1650 | 0.009257 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | 1702 | -0.006543 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | 1714 | -0.011817 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | 1727 | 0.009595 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | 1729 | 0.010631 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | 1640 | 0.011817 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.005796 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | 1630 | 0.006543 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | 1642 | 0.011817 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | 1655 | -0.010631 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | 1707 | -0.005812 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | 1865 | 0.004212 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | 1866 | 0.007082 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | 1892 | 0.005372 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | 1918 | -0.004384 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | 1856 | 0.008603 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | 1894 | 0.004335 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | 1907 | -0.005486 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | 1858 | 0.010469 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.015626 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | 1871 | -0.008328 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | 1909 | -0.005486 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | 1846 | 0.004384 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.015626 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | 1873 | -0.009508 |
| 3 1 6 5 | 1 2 1 2 | 10 29 | 1887 | 0.003934 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | 1902 | 0.005515 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | 1928 | -0.010469 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | 1930 | -0.008603 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | 1943 | 0.009508 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | -0.015626 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | 1945 | 0.008328 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | 1937 | -0.004212 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | 1938 | -0.007082 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.015626 |
| 7 3 2 7 | 1 1 1 1 | 4 35 | 1959 | -0.003934 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | 1974 | -0.005515 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | 1964 | -0.004335 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | 1966 | -0.005372 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | 1979 | 0.005486 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | 1981 | 0.005486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.003559
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0885 %
Double Excitation Contribution : 0.9115 %
||T1||/||T2|| : 10.4264
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 | | 0.703523 |
| 7 6 | 1 1 | 10 | | 0.703523 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.023050 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | -0.023050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0227 %
Double Excitation Contribution : 99.9773 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.010619 |
| 7 6 | 1 1 | 10 | | 0.010619 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.999881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003016
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1194248848 30.4611006339
2 1.1585647271 31.5261499221
3 1.7645936993 48.0170371270
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.944312181814581
@@ 4 2 -190.905172339459256
@@ 4 3 -190.299143367259404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.4611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7540 %
Double Excitation Contribution (+/-): 0.0759 % / 0.1701 %
||T1||/||T2|| : 20.1357
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 | | 0.704993 |
| 7 6 | 1 1 | 10 | | 0.704993 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 15 5 | (-) 107 | -0.002533 |
| 7 2 5 1 | 1 2 2 3 | 15 6 | (-) 130 | 0.003914 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | 0.004680 |
| 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | 0.003057 |
| 8 2 6 1 | 1 2 1 3 | 17 6 | (-) 132 | -0.002245 |
| 5 2 7 1 | 2 2 1 2 | 19 4 | (+) 88 | 0.002042 |
| 5 2 7 1 | 1 1 1 3 | 18 5 | (+) 110 | 0.002870 |
| 5 2 7 1 | 2 2 1 3 | 19 6 | (+) 134 | -0.002072 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (+) 153 | 0.003094 |
| 7 1 5 2 | 1 1 2 1 | 15 7 | (-) 153 | 0.004104 |
| 7 1 5 2 | 1 3 2 1 | 15 9 | (+) 199 | 0.003941 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (+) 222 | -0.003084 |
| 7 1 5 2 | 1 4 2 1 | 15 10 | (-) 222 | -0.004114 |
| 7 1 5 2 | 1 5 2 1 | 15 11 | (+) 245 | -0.002086 |
| 8 1 6 2 | 1 1 1 1 | 17 7 | (-) 155 | -0.002607 |
| 8 1 6 2 | 1 4 1 1 | 17 10 | (-) 224 | 0.002612 |
| 5 1 7 2 | 2 1 1 1 | 19 7 | (-) 157 | -0.002363 |
| 5 1 7 2 | 2 4 1 1 | 19 10 | (-) 226 | 0.002329 |
| 3 6 1 5 | 1 1 3 2 | 5 15 | (-) 327 | 0.002533 |
| 3 6 1 5 | 2 1 3 2 | 6 15 | (-) 328 | -0.003914 |
| 1 6 3 5 | 1 1 1 2 | 8 15 | (+) 330 | 0.003941 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (+) 331 | 0.003084 |
| 1 6 3 5 | 2 1 1 2 | 9 15 | (-) 331 | -0.004114 |
| 1 6 3 5 | 3 1 1 2 | 10 15 | (+) 332 | -0.002086 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (+) 334 | 0.003094 |
| 1 6 3 5 | 5 1 1 2 | 12 15 | (-) 334 | -0.004104 |
| 8 6 6 5 | 1 1 1 2 | 17 15 | (-) 339 | 0.002946 |
| 5 6 7 5 | 2 1 1 2 | 19 15 | (-) 341 | 0.003793 |
| 5 6 7 5 | 3 1 1 2 | 20 15 | (-) 342 | 0.002801 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (+) 345 | 0.002231 |
| 5 6 7 5 | 6 1 1 2 | 23 15 | (-) 345 | -0.005074 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.004680 |
| 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | -0.003057 |
| 3 5 1 6 | 2 2 3 1 | 6 18 | (-) 397 | 0.002245 |
| 3 5 1 6 | 1 3 3 1 | 5 19 | (+) 419 | 0.002870 |
| 3 5 1 6 | 2 4 2 1 | 4 20 | (+) 441 | 0.002042 |
| 3 5 1 6 | 2 4 3 1 | 6 20 | (+) 443 | -0.002072 |
| 1 5 3 6 | 2 2 1 1 | 9 18 | (-) 400 | 0.002612 |
| 1 5 3 6 | 5 2 1 1 | 12 18 | (-) 403 | 0.002607 |
| 1 5 3 6 | 2 4 1 1 | 9 20 | (-) 446 | 0.002329 |
| 1 5 3 6 | 5 4 1 1 | 12 20 | (-) 449 | 0.002363 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (+) 383 | 0.002231 |
| 7 5 5 6 | 1 1 2 1 | 15 17 | (-) 383 | 0.005074 |
| 7 5 5 6 | 1 2 2 1 | 15 18 | (-) 406 | -0.002946 |
| 7 5 5 6 | 1 4 2 1 | 15 20 | (-) 452 | -0.003793 |
| 7 5 5 6 | 1 5 2 1 | 15 21 | (-) 475 | 0.002801 |
| 8 5 6 6 | 1 3 1 1 | 17 19 | (-) 431 | -0.002168 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (+) 477 | -0.003186 |
| 8 5 6 6 | 1 5 1 1 | 17 21 | (-) 477 | -0.003373 |
| 5 5 7 6 | 1 2 1 1 | 18 18 | (-) 409 | 0.002168 |
| 5 5 7 6 | 3 2 1 1 | 20 18 | (-) 411 | -0.003373 |
| 5 5 7 6 | 3 4 1 1 | 20 20 | (-) 457 | -0.002764 |
| 5 5 7 6 | 1 5 1 1 | 18 21 | (+) 478 | -0.003187 |
| 5 5 7 6 | 2 5 1 1 | 19 21 | (-) 479 | -0.002764 |
| 3 1 2 1 | 2 4 1 3 | 5 14 | (+) 703 | -0.004159 |
| 2 1 3 1 | 2 1 1 3 | 7 11 | (+) 666 | 0.004962 |
| 4 2 1 2 | 1 2 1 1 | 1 17 | (+) 738 | 0.004962 |
| 8 3 5 3 | 1 2 1 1 | 8 19 | (+) 771 | -0.004159 |
| 4 5 1 5 | 1 1 3 2 | 3 26 | (-) 857 | -0.002539 |
| 4 5 1 5 | 1 2 3 2 | 3 27 | (-) 870 | 0.002410 |
| 4 5 1 5 | 1 4 2 2 | 2 29 | (-) 895 | 0.002159 |
| 4 5 1 5 | 1 6 3 2 | 3 31 | (-) 922 | 0.002317 |
| 3 5 2 5 | 1 2 1 2 | 4 27 | (+) 871 | -0.002810 |
| 3 5 2 5 | 1 4 1 2 | 4 29 | (-) 897 | 0.002610 |
| 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 911 | -0.002921 |
| 2 5 3 5 | 2 1 1 2 | 7 26 | (+) 861 | -0.004732 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (+) 873 | 0.002264 |
| 2 5 3 5 | 1 2 1 2 | 6 27 | (-) 873 | 0.002849 |
| 2 5 3 5 | 2 5 1 2 | 7 30 | (-) 913 | -0.003465 |
| 8 5 5 5 | 1 1 1 2 | 8 26 | (+) 862 | 0.005241 |
| 8 5 5 5 | 1 1 2 2 | 9 26 | (+) 863 | 0.002245 |
| 8 5 5 5 | 1 2 2 2 | 9 27 | (-) 876 | 0.004884 |
| 8 5 5 5 | 1 6 1 2 | 8 31 | (-) 927 | 0.002539 |
| 7 5 6 5 | 2 6 1 1 | 11 25 | (-) 852 | -0.002317 |
| 7 5 6 5 | 1 3 1 2 | 10 28 | (+) 890 | -0.002002 |
| 7 5 6 5 | 2 6 1 2 | 11 31 | (+) 930 | 0.005241 |
| 6 5 7 5 | 1 2 1 2 | 12 27 | (+) 879 | -0.002802 |
| 6 5 7 5 | 1 4 1 2 | 12 29 | (+) 905 | 0.002122 |
| 6 5 7 5 | 1 6 1 2 | 12 31 | (+) 931 | 0.002245 |
| 4 6 1 6 | 1 1 1 1 | 1 32 | (+) 933 | -0.004732 |
| 4 6 1 6 | 1 2 3 1 | 3 33 | (-) 948 | 0.004884 |
| 8 6 5 6 | 1 1 1 1 | 8 32 | (-) 940 | 0.002410 |
| 8 6 5 6 | 1 1 2 1 | 9 32 | (+) 941 | -0.002810 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (+) 943 | -0.002264 |
| 7 6 6 6 | 2 1 1 1 | 11 32 | (-) 943 | -0.002849 |
| 4 7 1 7 | 1 1 2 1 | 2 34 | (+) 960 | -0.002002 |
| 3 7 2 7 | 1 2 1 1 | 4 35 | (+) 975 | 0.002122 |
| 2 7 3 7 | 2 1 1 1 | 7 34 | (-) 965 | 0.002610 |
| 8 7 5 7 | 1 1 2 1 | 9 34 | (-) 967 | 0.002159 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (+) 981 | 0.002802 |
| 7 7 6 7 | 1 2 1 1 | 10 35 | (-) 981 | -0.003465 |
| 6 7 7 7 | 1 2 1 1 | 12 35 | (-) 983 | -0.002921 |
| 3 6 5 1 | 2 1 2 3 | 17 5 | (-) 1093 | -0.003103 |
| 1 6 7 1 | 5 1 1 3 | 23 5 | (-) 1099 | -0.003401 |
| 7 2 1 5 | 1 2 3 2 | 5 17 | (-) 1357 | 0.003103 |
| 1 2 7 5 | 1 2 1 2 | 19 17 | (-) 1371 | -0.002082 |
| 7 1 1 6 | 1 1 3 1 | 5 18 | (-) 1380 | 0.003401 |
| 3 1 5 6 | 2 3 2 1 | 17 20 | (-) 1438 | 0.002082 |
| 1 1 7 6 | 2 3 1 1 | 20 20 | (-) 1441 | 0.003055 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (+) 1463 | 0.002807 |
| 1 1 7 6 | 1 4 1 1 | 19 21 | (-) 1463 | 0.003055 |
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1657 | -0.004710 |
| 8 5 1 1 | 1 5 1 3 | 1 17 | (-) 1722 | 0.004570 |
| 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.002867 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (+) 1635 | -0.002724 |
| 7 5 2 1 | 2 4 1 2 | 5 10 | (-) 1635 | 0.002873 |
| 7 5 2 1 | 1 4 1 3 | 4 16 | (-) 1712 | 0.004377 |
| 6 5 3 1 | 1 4 1 2 | 6 10 | (+) 1636 | 0.002611 |
| 6 5 3 1 | 2 5 1 2 | 7 11 | (-) 1650 | 0.004570 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (+) 1702 | -0.001991 |
| 6 5 3 1 | 2 3 1 3 | 7 15 | (-) 1702 | 0.003239 |
| 6 5 3 1 | 1 4 1 3 | 6 16 | (-) 1714 | 0.005861 |
| 6 5 3 1 | 1 5 1 3 | 6 17 | (-) 1727 | -0.004710 |
| 4 5 5 1 | 1 5 1 3 | 8 17 | (-) 1729 | -0.005695 |
| 3 5 6 1 | 1 4 1 2 | 10 10 | (-) 1640 | 0.005861 |
| 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | 0.002867 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (+) 1630 | -0.001991 |
| 2 5 7 1 | 2 3 1 2 | 13 9 | (-) 1630 | 0.003239 |
| 2 5 7 1 | 1 4 1 2 | 12 10 | (-) 1642 | 0.004377 |
| 2 5 7 1 | 1 5 1 2 | 12 11 | (-) 1655 | -0.005695 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (+) 1707 | -0.002724 |
| 2 5 7 1 | 1 3 1 3 | 12 15 | (-) 1707 | 0.002873 |
| 2 5 7 1 | 2 3 1 3 | 13 15 | (+) 1708 | 0.002611 |
| 8 1 1 5 | 1 1 1 2 | 1 28 | (-) 1865 | 0.002076 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (+) 1866 | -0.004502 |
| 8 1 1 5 | 1 1 2 2 | 2 28 | (-) 1866 | 0.003337 |
| 8 1 1 5 | 1 3 2 2 | 2 30 | (-) 1892 | 0.002635 |
| 8 1 1 5 | 1 5 2 2 | 2 32 | (-) 1918 | 0.002114 |
| 7 1 2 5 | 2 5 1 1 | 5 27 | (-) 1856 | 0.004114 |
| 7 1 2 5 | 1 3 1 2 | 4 30 | (-) 1894 | 0.003099 |
| 7 1 2 5 | 1 4 1 2 | 4 31 | (-) 1907 | -0.002113 |
| 6 1 3 5 | 2 5 1 1 | 7 27 | (-) 1858 | 0.005115 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.004115 |
| 6 1 3 5 | 2 1 1 2 | 7 28 | (-) 1871 | -0.003916 |
| 6 1 3 5 | 1 4 1 2 | 6 31 | (-) 1909 | -0.002728 |
| 4 1 5 5 | 1 4 1 1 | 8 26 | (-) 1846 | 0.002114 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.007438 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (+) 1873 | 0.004221 |
| 4 1 5 5 | 1 1 2 2 | 9 28 | (-) 1873 | -0.004602 |
| 2 1 7 5 | 1 3 1 2 | 12 30 | (-) 1902 | 0.002728 |
| 2 1 7 5 | 1 5 1 2 | 12 32 | (-) 1928 | 0.005115 |
| 8 2 1 6 | 1 1 1 1 | 1 33 | (-) 1930 | 0.004114 |
| 8 2 1 6 | 1 2 1 1 | 1 34 | (-) 1943 | -0.004602 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.004115 |
| 8 2 1 6 | 1 2 3 1 | 3 34 | (-) 1945 | -0.003916 |
| 4 2 5 6 | 1 1 1 1 | 8 33 | (-) 1937 | 0.002076 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (+) 1938 | -0.004502 |
| 4 2 5 6 | 1 1 2 1 | 9 33 | (-) 1938 | 0.003337 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.007438 |
| 6 3 3 7 | 1 2 1 1 | 6 36 | (-) 1974 | 0.002728 |
| 4 3 5 7 | 1 1 2 1 | 9 35 | (-) 1964 | 0.003099 |
| 3 3 6 7 | 2 1 1 1 | 11 35 | (-) 1966 | 0.002635 |
| 3 3 6 7 | 1 2 1 1 | 10 36 | (+) 1978 | -0.004221 |
| 3 3 6 7 | 2 2 1 1 | 11 36 | (-) 1979 | -0.002728 |
| 2 3 7 7 | 2 2 1 1 | 13 36 | (-) 1981 | -0.002113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.001984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 31.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7072 %
Double Excitation Contribution (+/-): 0.0800 % / 0.2128 %
||T1||/||T2|| : 18.4524
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 | | -0.705472 |
| 7 6 | 1 1 | 10 | | 0.705472 |
+-----------------------------------------------------------------------------+
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.011333 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.011333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.199707
Printed all double excitations greater than 0.010823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 48.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0872 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9127 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | -0.020752 |
| 7 6 | 1 1 | 10 | | 0.020752 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.999559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005906
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
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. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4815690082 13.1041593056
2 0.5472720610 14.8920303185
3 1.6029701593 43.6190368815
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.582168058396775
@@ 5 2 -191.516465005618301
@@ 5 3 -190.460766907304986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0205 %
Double Excitation Contribution : 0.9795 %
||T1||/||T2|| : 10.0546
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 | | 0.703535 |
| 3 7 | 1 1 | 35 | | -0.703534 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.036626 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.036625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9050 %
Double Excitation Contribution : 1.0950 %
||T1||/||T2|| : 9.5039
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 | | 0.702169 |
| 3 7 | 1 1 | 35 | | 0.702170 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.028682 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.037718 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.028682 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.037718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 43.6190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0560 %
Double Excitation Contribution : 2.9440 %
||T1||/||T2|| : 5.7417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.456512 |
| 5 1 | 1 3 | 13 | | -0.871262 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.059632 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.064899 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.064898 |
| 3 1 7 1 | 1 2 1 3 | 35 12 | 431 | -0.039926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034316
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 35
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4132550685 11.2452424462
2 0.4529436932 12.3252248624
3 1.5266978417 41.5435615428
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.650481998074440
@@ 5 2 -191.610793373347803
@@ 5 3 -190.537039224899416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7398 %
Double Excitation Contribution (+/-): 0.0843 % / 0.1759 %
||T1||/||T2|| : 19.5777
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 | | 0.704617 |
| 3 7 | 1 1 | 35 | | 0.704613 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.011382 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.011189 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.011189 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.011382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199740
Printed all double excitations greater than 0.010202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7109 %
Double Excitation Contribution (+/-): 0.0785 % / 0.2106 %
||T1||/||T2|| : 18.5716
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 | | -0.705855 |
| 3 7 | 1 1 | 35 | | 0.705859 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.013785 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.011417 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.013785 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.011417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.5436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2300 %
Double Excitation Contribution (+/-): 0.2483 % / 0.5217 %
||T1||/||T2|| : 11.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.536851 |
| 5 1 | 1 3 | 13 | | 0.825208 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.024327 |
| 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | 0.029214 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.024326 |
| 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | 0.029214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017550
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.822
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6200325100 16.8719428536
2 0.9593907186 26.1063494501
3 1.5556024388 42.3300956405
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.443704556542798
@@ 6 2 -191.104346348035619
@@ 6 3 -190.508134627778247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3938 %
Double Excitation Contribution : 1.6062 %
||T1||/||T2|| : 7.8267
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 | | 0.990198 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.036740 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.031496 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.058983 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.048765 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.030695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8625 %
Double Excitation Contribution : 1.1375 %
||T1||/||T2|| : 9.3227
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 | | 0.991743 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | 1490 | -0.028923 |
| 1 5 6 5 | 3 4 1 2 | 20 29 | 1492 | -0.022210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2274 %
Double Excitation Contribution : 2.7726 %
||T1||/||T2|| : 5.9218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.982759 |
+-----------------------------------------------------------------------------+
| 5 5 1 6 | 1 3 1 1 | 1 19 | 649 | -0.046380 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.048709 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | 1385 | -0.047073 |
| 5 5 2 5 | 2 5 1 1 | 8 24 | 1365 | -0.034246 |
| 5 5 2 5 | 1 6 1 1 | 7 25 | 1387 | -0.044510 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | 2203 | -0.049163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033302
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6015062890 16.3678187335
2 0.9150327112 24.8993066696
3 1.5435433692 42.0019516629
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.462230777635540
@@ 6 2 -191.148704355377504
@@ 6 3 -190.520193697432745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5216 %
Double Excitation Contribution (+/-): 0.1355 % / 0.3430 %
||T1||/||T2|| : 14.4230
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 | | 0.996835 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.015823 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.024987 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.020634 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.024326 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.015344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6494 %
Double Excitation Contribution (+/-): 0.1129 % / 0.2376 %
||T1||/||T2|| : 16.8598
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 | | 0.992803 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.013086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2644 %
Double Excitation Contribution (+/-): 0.1271 % / 0.6084 %
||T1||/||T2|| : 11.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 16 | | 0.987950 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.025315 |
| 6 5 1 5 | 1 6 3 1 | 5 25 | (-) 1385 | 0.024052 |
| 5 5 2 5 | 1 6 1 1 | 7 25 | (-) 1387 | 0.022245 |
| 3 5 6 7 | 2 4 1 1 | 11 21 | (-) 2203 | 0.023705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017153
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2254
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no.823
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6200325464 16.8719438415
2 0.9593907670 26.1063507681
3 1.5556026980 42.3301026923
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.443704520240146
@@ 7 2 -191.104346299599428
@@ 7 3 -190.508134368631517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3937 %
Double Excitation Contribution : 1.6063 %
||T1||/||T2|| : 7.8267
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 | | 0.990198 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.036739 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.031497 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.030695 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.048765 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.058984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8625 %
Double Excitation Contribution : 1.1375 %
||T1||/||T2|| : 9.3227
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 | | 0.991744 |
+-----------------------------------------------------------------------------+
| 8 5 2 5 | 1 6 1 2 | 7 31 | 1824 | -0.022208 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | 1826 | -0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.3301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2275 %
Double Excitation Contribution : 2.7725 %
||T1||/||T2|| : 5.9219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | 0.982760 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 1 2 1 1 | 1 19 | 649 | -0.046382 |
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.048708 |
| 7 5 1 5 | 1 6 3 1 | 5 25 | 1684 | -0.044505 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | 1686 | -0.047069 |
| 5 5 3 5 | 1 5 1 1 | 8 24 | 1664 | -0.034247 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | 2156 | -0.049155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.197208
Printed all double excitations greater than 0.033301
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 4485
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6015062360 16.3678172922
2 0.9150326417 24.8993047793
3 1.5435441637 42.0019732845
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.462230830601129
@@ 7 2 -191.148704424842776
@@ 7 3 -190.520192902853694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5216 %
Double Excitation Contribution (+/-): 0.1355 % / 0.3430 %
||T1||/||T2|| : 14.4230
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 | | 0.996835 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.015823 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.020634 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.015344 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.024326 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.024987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199521
Printed all double excitations greater than 0.013833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6494 %
Double Excitation Contribution (+/-): 0.1129 % / 0.2376 %
||T1||/||T2|| : 16.8597
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 | | 0.992803 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.013086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.199649
Printed all double excitations greater than 0.011842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.0020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2645 %
Double Excitation Contribution (+/-): 0.1271 % / 0.6084 %
||T1||/||T2|| : 11.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 16 | | -0.987949 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025317 |
| 7 5 1 5 | 1 6 3 1 | 5 25 | (-) 1684 | -0.022246 |
| 8 5 2 5 | 1 6 1 1 | 7 25 | (-) 1686 | -0.024054 |
| 8 5 1 6 | 1 2 3 1 | 3 18 | (-) 2156 | -0.023701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199263
Printed all double excitations greater than 0.017153
*******************************************************************************
--------------------------
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. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4815690014 13.1041591198
2 0.4851899122 13.2026891153
3 1.9600421294 53.3354594508
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.582168065225119
@@ 8 2 -191.578547154405271
@@ 8 3 -190.103694937192301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0205 %
Double Excitation Contribution : 0.9795 %
||T1||/||T2|| : 10.0546
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 | | 0.703532 |
| 3 6 | 1 1 | 10 | | 0.703538 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028904 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.026992 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.026992 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.028904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0599 %
Double Excitation Contribution : 0.9401 %
||T1||/||T2|| : 10.2648
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 | | -0.703652 |
| 3 6 | 1 1 | 10 | | 0.703659 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.028952 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.024549 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.024549 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.028951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution : 99.9996 %
||T1||/||T2|| : 0.0021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.000740 |
| 2 7 | 2 1 | 13 | | -0.001261 |
| 3 6 | 1 1 | 10 | | -0.000740 |
| 3 6 | 2 1 | 11 | | 0.001263 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.707157 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.707053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.890
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4529436350 12.3252232786
2 0.4866695150 13.2429511556
3 1.9600425731 53.3354715238
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.610793431549979
@@ 8 2 -191.577067551603761
@@ 8 3 -190.103694493518447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7109 %
Double Excitation Contribution (+/-): 0.0785 % / 0.2106 %
||T1||/||T2|| : 18.5716
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 | | 0.705857 |
| 3 6 | 1 1 | 10 | | 0.705857 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013074 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.012128 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.012128 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.013074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199711
Printed all double excitations greater than 0.010754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6865 %
Double Excitation Contribution (+/-): 0.0823 % / 0.2312 %
||T1||/||T2|| : 17.8333
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 | | -0.705879 |
| 3 6 | 1 1 | 10 | | 0.705879 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.013282 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.013569 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.013569 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.013282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 53.3355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 99.9996 % / 0.0000 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.000698 |
| 2 7 | 2 1 | 13 | | -0.001190 |
| 3 6 | 1 1 | 10 | | -0.000698 |
| 3 6 | 2 1 | 11 | | 0.001190 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.999998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000390
Printed all double excitations greater than 0.200000
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -192.0637370665923811
Iter. 1: Coupled cluster CCSD energy : -192.0651535856785870
Iter. 2: Coupled cluster CCSD energy : -192.0687682752662795
Iter. 3: Coupled cluster CCSD energy : -192.0685552950496060
Iter. 4: Coupled cluster CCSD energy : -192.0685298278334301
Iter. 5: Coupled cluster CCSD energy : -192.0685209914186089
Iter. 6: Coupled cluster CCSD energy : -192.0685190521689947
Iter. 7: Coupled cluster CCSD energy : -192.0685190886099178
Iter. 8: Coupled cluster CCSD energy : -192.0685190652354493
Iter. 9: Coupled cluster CCSD energy : -192.0685190684331758
CCSD energy converged to within 0.10D-07 is -192.068519068433
Final 2-norm of the CC vector function: 1.84624825D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0637370666
Total CCSD energy: -192.0685190684
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2617
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0241058807 27.8673385926
2 1.1043033024 30.0496214467
3 1.1821695262 32.1684691794
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.044413187689031
@@ 1 2 -190.964215766005253
@@ 1 3 -190.886349542208450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2980 %
Double Excitation Contribution : 99.7020 %
||T1||/||T2|| : 0.0547
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 | | 0.013404 |
| 6 6 | 1 1 | 32 | | -0.036863 |
| 7 7 | 1 1 | 34 | | -0.036863 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.402541 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.402541 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.796641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.010917
Printed all double excitations greater than 0.199702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.0919 %
Double Excitation Contribution : 72.9081 %
||T1||/||T2|| : 0.6096
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 | | 0.367717 |
| 7 7 | 1 1 | 34 | | -0.367717 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.592805 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.592805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.104100
Printed all double excitations greater than 0.170772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.0264 %
Double Excitation Contribution : 47.9736 %
||T1||/||T2|| : 1.0414
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 | | -0.509786 |
| 7 7 | 1 1 | 34 | | 0.509783 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.408600 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.408568 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.178805 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.178810 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | -0.152995 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | 0.152969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.144259
Printed all double excitations greater than 0.138526
--------------------------
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 1.0449552416 28.4346785620
2 1.0542257161 28.6869410047
3 1.0933064553 29.7503820146
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.023563826809919
@@ 1 2 -191.014293352338086
@@ 1 3 -190.975212613127212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8605 %
Double Excitation Contribution (+/-): 0.0033 % / 98.1362 %
||T1||/||T2|| : 0.1377
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 | | -0.096424 |
| 7 7 | 1 1 | 34 | | 0.096424 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.985048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.027280
Printed all double excitations greater than 0.198131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3482 %
Double Excitation Contribution (+/-): 4.5136 % / 0.1382 %
||T1||/||T2|| : 4.5274
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 | | 0.677260 |
| 7 7 | 1 1 | 34 | | 0.677260 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.210504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.195293
Printed all double excitations greater than 0.043136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4273 %
Double Excitation Contribution (+/-): 65.4181 % / 0.1546 %
||T1||/||T2|| : 0.7246
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 | | 0.406156 |
| 7 7 | 1 1 | 34 | | 0.406156 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.805572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.117350
Printed all double excitations greater than 0.161954
*******************************************************************************
--------------------------
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 0.4690042274 12.7622542267
2 1.2213181001 33.2337560654
3 1.2658431513 34.4453443401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.599514841075518
@@ 2 2 -190.847200968295510
@@ 2 3 -190.802675917115067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6919 %
Double Excitation Contribution : 2.3081 %
||T1||/||T2|| : 6.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.987621 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.045982 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.071947 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.054807 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.049693 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.039099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution : 99.9416 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.022821 |
| 5 6 | 2 1 | 18 | | -0.005916 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.701112 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.678292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.004835
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.492225 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.492231 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.492231 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.492228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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 0.4368097706 11.8861984936
2 1.1956463262 32.5351915607
3 1.2151537210 33.0660147776
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.631709297866024
@@ 2 2 -190.872872742259631
@@ 2 3 -190.853365347384482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.1675 % / 0.4729 %
||T1||/||T2|| : 12.4560
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 | | 0.994881 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.031132 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.022171 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.028176 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.020253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution (+/-): 24.3744 % / 75.6124 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.008310 |
| 1 2 | 2 1 | 8 | | -0.002348 |
| 2 1 | 1 3 | 5 | | 0.004183 |
| 5 6 | 2 1 | 18 | | -0.005412 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.608697 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.489252 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.597229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.002303
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution (+/-): 34.2679 % / 65.6878 %
||T1||/||T2|| : 0.0210
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 | | -0.019635 |
| 5 6 | 2 1 | 18 | | 0.007228 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.577507 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.572679 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.556047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.004208
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
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 0.4690046062 12.7622645363
2 1.2213182303 33.2337596069
3 1.2658431627 34.4453446502
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.599514462207026
@@ 3 2 -190.847200838149405
@@ 3 3 -190.802675905716995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6919 %
Double Excitation Contribution : 2.3081 %
||T1||/||T2|| : 6.5058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.987622 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.054806 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.071946 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.045983 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.039099 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.049693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.197678
Printed all double excitations greater than 0.030385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution : 99.9416 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.022822 |
| 5 7 | 2 1 | 19 | | -0.005910 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.701114 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.678289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.004835
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.492230 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.492221 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.492228 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.492226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 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 0.4368097700 11.8861984770
2 1.1956463420 32.5351919925
3 1.2151537044 33.0660143241
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.631709298475101
@@ 3 2 -190.872872726392302
@@ 3 3 -190.853365364051797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.1675 % / 0.4729 %
||T1||/||T2|| : 12.4560
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 | | 0.994881 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.028176 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.031131 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.022171 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.020253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 32.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0133 %
Double Excitation Contribution (+/-): 24.3745 % / 75.6123 %
||T1||/||T2|| : 0.0115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.008313 |
| 1 3 | 2 1 | 9 | | 0.002350 |
| 3 1 | 1 3 | 5 | | -0.004184 |
| 5 7 | 2 1 | 19 | | 0.005415 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.608698 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.489253 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.597226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.002304
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution (+/-): 34.2680 % / 65.6877 %
||T1||/||T2|| : 0.0210
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 | | -0.019634 |
| 5 7 | 2 1 | 19 | | 0.007223 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.572673 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.577509 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.556051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.004208
Printed all double excitations greater than 0.199956
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1043032902 30.0496211150
2 1.1231416605 30.5622392457
3 1.1778538774 32.0510344021
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -190.964215778193960
@@ 4 2 -190.945377407945784
@@ 4 3 -190.890665190995804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8241 %
Double Excitation Contribution : 84.1759 %
||T1||/||T2|| : 0.4336
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 | | -0.281030 |
| 7 6 | 1 1 | 10 | | -0.281030 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.442264 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.463844 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.442264 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.463844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.079559
Printed all double excitations greater than 0.183495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.5622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.2502 %
Double Excitation Contribution : 67.7498 %
||T1||/||T2|| : 0.6899
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 | | -0.401070 |
| 7 6 | 1 1 | 10 | | 0.401070 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.408496 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.408496 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.408496 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.408496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.113578
Printed all double excitations greater than 0.164621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7315 %
Double Excitation Contribution : 43.2685 %
||T1||/||T2|| : 1.1451
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 | | 0.532168 |
| 7 6 | 1 1 | 10 | | -0.532168 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.324678 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.324678 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.324678 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.324678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.150641
Printed all double excitations greater than 0.131558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0449552690 28.4346793080
2 1.0901476393 29.6644262580
3 1.0984329740 29.8898816844
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.023563799396584
@@ 4 2 -190.978371429154350
@@ 4 3 -190.970086094433157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8604 %
Double Excitation Contribution (+/-): 0.0033 % / 98.1363 %
||T1||/||T2|| : 0.1377
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 | | -0.096423 |
| 7 6 | 1 1 | 10 | | -0.096423 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.508866 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.476182 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.508866 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.476182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.027279
Printed all double excitations greater than 0.198131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.6644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.3182 %
Double Excitation Contribution (+/-): 0.0135 % / 89.6683 %
||T1||/||T2|| : 0.3392
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 | | 0.227105 |
| 7 6 | 1 1 | 10 | | -0.227105 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.459440 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475667 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.459440 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.475667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.064244
Printed all double excitations greater than 0.189401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2866 %
Double Excitation Contribution (+/-): 0.1425 % / 22.5709 %
||T1||/||T2|| : 1.8446
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 | | 0.620406 |
| 7 6 | 1 1 | 10 | | 0.620406 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.248925 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | 0.222677 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.248925 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.222677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.175826
Printed all double excitations greater than 0.095317
*******************************************************************************
--------------------------
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 0.4796581964 13.0521634716
2 0.5435740266 14.7914016851
3 1.4847255596 40.4014376483
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.588860872037117
@@ 5 2 -191.524945041805722
@@ 5 3 -190.583793508844451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution : 1.3429 %
||T1||/||T2|| : 8.5711
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 | | 0.702235 |
| 3 7 | 1 1 | 35 | | -0.702235 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.049292 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.049292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution : 1.4390 %
||T1||/||T2|| : 8.2759
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 | | 0.700930 |
| 3 7 | 1 1 | 35 | | 0.700930 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.030768 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.048046 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.030768 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.048046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.4014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3995 %
Double Excitation Contribution : 99.6005 %
||T1||/||T2|| : 0.0633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | -0.056976 |
| 1 5 | 2 2 | 29 | | -0.020436 |
| 5 1 | 1 3 | 13 | | 0.017571 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.572358 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.397015 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | 0.573337 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | 0.397663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.012640
Printed all double excitations greater than 0.199600
*******************************************************************************
--------------------------
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 0.4107586225 11.1773106947
2 0.4513767380 12.2825858408
3 1.2598154714 34.2813228255
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.657760445923344
@@ 5 2 -191.617142330446711
@@ 5 3 -190.808703597050339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7034 %
Double Excitation Contribution (+/-): 0.0851 % / 0.2115 %
||T1||/||T2|| : 18.3353
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 | | 0.704479 |
| 3 7 | 1 1 | 35 | | 0.704479 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012329 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.012831 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012831 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199703
Printed all double excitations greater than 0.010892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6635 %
Double Excitation Contribution (+/-): 0.0682 % / 0.2682 %
||T1||/||T2|| : 17.2108
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 | | -0.705681 |
| 3 7 | 1 1 | 35 | | 0.705681 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.016912 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.012934 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.016912 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.012934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9879 %
Double Excitation Contribution (+/-): 0.0458 % / 98.9662 %
||T1||/||T2|| : 0.0999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.097046 |
| 5 1 | 1 3 | 13 | | -0.020521 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.697408 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.697276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.019879
Printed all double excitations greater than 0.199010
*******************************************************************************
--------------------------
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 0.6156689026 16.7532030552
2 0.9557212405 26.0064978735
3 1.0826994817 29.4617515812
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.452850165818631
@@ 6 2 -191.112797827908366
@@ 6 3 -190.985819586704906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution : 2.6064 %
||T1||/||T2|| : 6.1129
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 | | 0.985263 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 2 1 1 | 26 18 | 638 | -0.032291 |
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.073712 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.057675 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.070365 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.049791 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | 1449 | -0.033975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8468 %
Double Excitation Contribution : 3.1532 %
||T1||/||T2|| : 5.5420
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 | | 0.982068 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.110319 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.061038 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.048046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3508 %
Double Excitation Contribution : 98.6492 %
||T1||/||T2|| : 0.1170
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 | | 0.049670 |
| 1 6 | 2 1 | 19 | | -0.104054 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.719369 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.645554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023245
Printed all double excitations greater than 0.198645
*******************************************************************************
--------------------------
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 0.5981735986 16.2771316165
2 0.9126638039 24.8348454236
3 1.0522674815 28.6336547302
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.470345469805210
@@ 6 2 -191.155855264489873
@@ 6 3 -191.016251586953786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3242 %
Double Excitation Contribution (+/-): 0.1520 % / 0.5238 %
||T1||/||T2|| : 12.1232
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 | | 0.995821 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.025445 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.031631 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.027019 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (+) 1457 | -0.017705 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.025916 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.018726 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.023670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4581 %
Double Excitation Contribution (+/-): 0.1282 % / 0.4137 %
||T1||/||T2|| : 13.5481
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 | | 0.991916 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.028202 |
| 1 5 6 5 | 1 4 1 2 | 18 29 | (-) 1490 | 0.016302 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.015162 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.015007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2842 %
Double Excitation Contribution (+/-): 13.9710 % / 85.7448 %
||T1||/||T2|| : 0.0534
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 | | 0.046654 |
| 2 5 | 1 2 | 16 | | 0.022398 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.560531 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.370037 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.715700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.010662
Printed all double excitations greater than 0.199716
*******************************************************************************
--------------------------
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 0.6156689026 16.7532030544
2 0.9557212405 26.0064978741
3 1.0826994816 29.4617515775
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.452850165846684
@@ 7 2 -191.112797827888556
@@ 7 3 -190.985819586843832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3936 %
Double Excitation Contribution : 2.6064 %
||T1||/||T2|| : 6.1129
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 | | 0.985263 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.073712 |
| 1 5 5 7 | 5 1 1 1 | 27 18 | 639 | -0.032291 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.057675 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | 1783 | -0.033975 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.049791 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.070365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197376
Printed all double excitations greater than 0.032289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8468 %
Double Excitation Contribution : 3.1532 %
||T1||/||T2|| : 5.5420
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 | | 0.982068 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.110318 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.061039 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.048046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3508 %
Double Excitation Contribution : 98.6492 %
||T1||/||T2|| : 0.1170
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 | | 0.049670 |
| 1 7 | 2 1 | 20 | | -0.104054 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.719347 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.645577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023245
Printed all double excitations greater than 0.198645
*******************************************************************************
--------------------------
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 0.5981735986 16.2771316164
2 0.9126638038 24.8348454197
3 1.0522674816 28.6336547346
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.470345469811406
@@ 7 2 -191.155855264632891
@@ 7 3 -191.016251586790077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3242 %
Double Excitation Contribution (+/-): 0.1520 % / 0.5238 %
||T1||/||T2|| : 12.1232
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 | | 0.995821 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.025445 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.023670 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.031631 |
| 6 7 1 6 | 1 2 2 1 | 3 11 | (+) 1061 | 0.017705 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.018726 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.025916 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.027019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.016441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4581 %
Double Excitation Contribution (+/-): 0.1282 % / 0.4137 %
||T1||/||T2|| : 13.5481
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 | | 0.991916 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.015162 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.028202 |
| 5 5 3 5 | 2 6 1 2 | 9 31 | (-) 1826 | 0.016302 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.015007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2842 %
Double Excitation Contribution (+/-): 13.9710 % / 85.7448 %
||T1||/||T2|| : 0.0534
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 | | 0.046654 |
| 3 5 | 1 2 | 16 | | 0.022398 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.560558 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.370037 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.715674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.010662
Printed all double excitations greater than 0.199716
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1994
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4796581956 13.0521634508
2 0.4830818348 13.1453254108
3 1.2552245684 34.1563980019
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.588860872801234
@@ 8 2 -191.585437233660798
@@ 8 3 -190.813294499983215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6571 %
Double Excitation Contribution : 1.3429 %
||T1||/||T2|| : 8.5711
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 | | 0.702235 |
| 3 6 | 1 1 | 10 | | 0.702235 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037161 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.031076 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.031076 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.037161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7334 %
Double Excitation Contribution : 1.2666 %
||T1||/||T2|| : 8.8291
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 | | -0.702488 |
| 3 6 | 1 1 | 10 | | 0.702488 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.037103 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.027747 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.027747 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.037103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.1564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0007 %
Double Excitation Contribution : 99.9993 %
||T1||/||T2|| : 0.0026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.001468 |
| 2 7 | 2 1 | 13 | | -0.001066 |
| 3 6 | 1 1 | 10 | | -0.001468 |
| 3 6 | 2 1 | 11 | | 0.001066 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.704161 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.704158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.000400
Printed all double excitations greater than 0.199999
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3975
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513767381 12.2825858449
2 0.4848606662 13.1937298760
3 1.2206560080 33.2157396230
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.617142330297213
@@ 8 2 -191.583658402243742
@@ 8 3 -190.847863060393564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6635 %
Double Excitation Contribution (+/-): 0.0682 % / 0.2682 %
||T1||/||T2|| : 17.2108
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 | | 0.705681 |
| 3 6 | 1 1 | 10 | | 0.705681 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015583 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014262 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014262 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.015583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199663
Printed all double excitations greater than 0.011601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6291 %
Double Excitation Contribution (+/-): 0.0721 % / 0.2989 %
||T1||/||T2|| : 16.3884
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 | | -0.705667 |
| 3 6 | 1 1 | 10 | | 0.705667 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.015588 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015851 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.015851 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.015588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9985
Printed all single excitations greater than 0.199629
Printed all double excitations greater than 0.012181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0022 %
Double Excitation Contribution (+/-): 99.2321 % / 0.7658 %
||T1||/||T2|| : 0.0046
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 | | 0.003060 |
| 2 7 | 2 1 | 13 | | -0.001175 |
| 3 6 | 1 1 | 10 | | -0.003060 |
| 3 6 | 2 1 | 11 | | 0.001175 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.991785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.000928
Printed all double excitations greater than 0.199998
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 35
Number of t2 amplitudes : 2582
Total number of amplitudes in ccsd : 2617
Iter. 1: Coupled cluster RSTAR energy : -192.0685190684331758
Iter. 1: Coupled cluster CC3 energy : -192.0718500282946763
Iter. 2: Coupled cluster CC3 energy : -192.0717847519401289
Iter. 3: Coupled cluster CC3 energy : -192.0718653016755297
Iter. 4: Coupled cluster CC3 energy : -192.0718692980480569
Iter. 5: Coupled cluster CC3 energy : -192.0718680045002884
Iter. 6: Coupled cluster CC3 energy : -192.0718681623907571
Iter. 7: Coupled cluster CC3 energy : -192.0718681196639182
Iter. 8: Coupled cluster CC3 energy : -192.0718681226816784
CC3 energy converged to within 0.10D-07 is -192.071868122682
Final 2-norm of the CC vector function: 2.81772578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0685190684
Total CC3 energy: -192.0718681227
+--------------------------------------------+
! 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= 1.182170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9219707358 25.0880999219
2 1.0120173969 27.5383942138
3 1.0180715004 27.7031347505
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.149897386892548
@@ 1 2 -191.059850725797247
@@ 1 3 -191.053796622285461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1234 %
Double Excitation Contribution : 99.8766 %
||T1||/||T2|| : 0.0351
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 | | 0.009369 |
| 6 6 | 1 1 | 32 | | -0.023474 |
| 7 7 | 1 1 | 34 | | -0.023474 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.382564 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.382564 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.822932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.007025
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1631 %
Double Excitation Contribution : 96.8369 %
||T1||/||T2|| : 0.1807
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 | | 0.125599 |
| 7 7 | 1 1 | 34 | | -0.125599 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.443599 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.443587 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.492704 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.492703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.035570
Printed all double excitations greater than 0.196811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5194 %
Double Excitation Contribution : 94.4806 %
||T1||/||T2|| : 0.2417
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 | | 0.165915 |
| 7 7 | 1 1 | 34 | | -0.165915 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.442441 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.442427 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.478260 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.478261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.046987
Printed all double excitations greater than 0.194402
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= 1.018072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925420 25.181968
2 1.016561 27.662024
3 1.023805 27.859141
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= 1.023805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925309 25.178933
2 1.016427 27.658375
3 1.023598 27.853528
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= 1.023598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925313 25.179040
2 1.016431 27.658502
3 1.023605 27.853722
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -191.048262629099582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1276 %
Double Excitation Contribution : 99.8724 %
||T1||/||T2|| : 0.0357
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 | | 0.009425 |
| 6 6 | 1 1 | 32 | | -0.023899 |
| 7 7 | 1 1 | 34 | | -0.023899 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383426 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383426 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007143
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5839 %
Double Excitation Contribution : 94.4161 %
||T1||/||T2|| : 0.2432
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 | | 0.166881 |
| 7 7 | 1 1 | 34 | | -0.166881 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.295637 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.295631 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.597664 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.597663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.047261
Printed all double excitations greater than 0.194336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2827 %
Double Excitation Contribution : 96.7173 %
||T1||/||T2|| : 0.1842
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 | | 0.127955 |
| 7 7 | 1 1 | 34 | | -0.127955 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.556375 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.556369 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.327049 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.327049 |
| 1 1 6 6 | 1 1 1 1 | 18 18 | 2110 | 0.225060 |
| 1 1 7 7 | 1 1 1 1 | 19 19 | 2405 | -0.225057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.036236
Printed all double excitations greater than 0.196690
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925451 25.182808
2 1.016601 27.663107
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.925448 25.182720
2 1.016597 27.663006
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -191.055271333838562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1276 %
Double Excitation Contribution : 99.8724 %
||T1||/||T2|| : 0.0357
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 | | 0.009422 |
| 6 6 | 1 1 | 32 | | -0.023899 |
| 7 7 | 1 1 | 34 | | -0.023899 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383428 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383428 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.007143
Printed all double excitations greater than 0.199872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6626 %
Double Excitation Contribution : 94.3374 %
||T1||/||T2|| : 0.2450
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 | | 0.168052 |
| 7 7 | 1 1 | 34 | | -0.168052 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.290215 |
| 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.290232 |
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | -0.600397 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.600400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.047592
Printed all double excitations greater than 0.194255
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.927244 25.231589
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.927244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.927211 25.230697
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -191.144657053275722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.2307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1299 %
Double Excitation Contribution : 99.8701 %
||T1||/||T2|| : 0.0361
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 | | 0.009455 |
| 6 6 | 1 1 | 32 | | -0.024131 |
| 7 7 | 1 1 | 34 | | -0.024131 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 33 33 | 1834 | 0.383883 |
| 3 3 7 7 | 1 1 1 1 | 35 35 | 1903 | 0.383883 |
| 2 3 7 6 | 1 1 1 1 | 12 10 | 2567 | 0.821373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.007208
Printed all double excitations greater than 0.199870
--------------------------
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= 1.093306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9409489812 25.6045242501
2 0.9702798155 26.4026568504
3 1.0058373917 27.3702277179
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -191.130919141455365
@@ 1 2 -191.101588307192714
@@ 1 3 -191.066030730994669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3587 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6390 %
||T1||/||T2|| : 0.0600
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 | | -0.042270 |
| 7 7 | 1 1 | 34 | | 0.042270 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.011978
Printed all double excitations greater than 0.199641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1435 %
Double Excitation Contribution (+/-): 90.6861 % / 0.1704 %
||T1||/||T2|| : 0.3172
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 | | -0.210505 |
| 7 7 | 1 1 | 34 | | -0.210505 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.950413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.060477
Printed all double excitations greater than 0.190637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2153 %
Double Excitation Contribution (+/-): 0.1967 % / 87.5880 %
||T1||/||T2|| : 0.3730
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 | | -0.246570 |
| 7 7 | 1 1 | 34 | | 0.246570 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.933050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.069901
Printed all double excitations greater than 0.187387
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= 1.005837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942780 25.654348
2 0.972385 26.459943
3 1.007781 27.423127
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= 1.007781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.942740 25.653266
2 0.972342 26.458776
3 1.007742 27.422064
Converged root to diff. 0.000039 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -191.064125781377271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3627 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6350 %
||T1||/||T2|| : 0.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 32 | | -0.042507 |
| 7 7 | 1 1 | 34 | | 0.042507 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012045
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4881 %
Double Excitation Contribution (+/-): 90.3410 % / 0.1709 %
||T1||/||T2|| : 0.3238
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 | | -0.214422 |
| 7 7 | 1 1 | 34 | | -0.214422 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.948589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.061606
Printed all double excitations greater than 0.190275
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5210 %
Double Excitation Contribution (+/-): 0.1972 % / 87.2818 %
||T1||/||T2|| : 0.3783
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 | | -0.249637 |
| 7 7 | 1 1 | 34 | | 0.249637 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | 0.931402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.070770
Printed all double excitations greater than 0.187060
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.972342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943460 25.672840
2 0.973165 26.481171
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.973165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943443 25.672389
2 0.973147 26.480687
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -191.098720770028535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3630 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6347 %
||T1||/||T2|| : 0.0604
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 | | -0.042526 |
| 7 7 | 1 1 | 34 | | 0.042526 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012050
Printed all double excitations greater than 0.199637
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6204 %
Double Excitation Contribution (+/-): 90.2085 % / 0.1711 %
||T1||/||T2|| : 0.3263
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 | | -0.215905 |
| 7 7 | 1 1 | 34 | | -0.215905 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | 0.947888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.062034
Printed all double excitations greater than 0.190136
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.944037 25.688556
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.944037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.944025 25.688235
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -191.127842828876197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3636 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6341 %
||T1||/||T2|| : 0.0604
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 | | -0.042561 |
| 7 7 | 1 1 | 34 | | 0.042561 |
+-----------------------------------------------------------------------------+
| 2 3 7 6 | 1 1 1 1 | 12 10 | (-) 2567 | 0.993612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.012060
Printed all double excitations greater than 0.199636
*******************************************************************************
--------------------------
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= 1.265843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4727905648 12.8652857085
2 1.0986745009 29.8964539654
3 1.1437699813 31.1235644097
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.599077557924545
@@ 2 2 -190.973193621790415
@@ 2 3 -190.928098141355605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2686 %
Double Excitation Contribution : 2.7314 %
||T1||/||T2|| : 5.9675
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 | | 0.985449 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049973 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.077009 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059426 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059634 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.048221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0488 %
Double Excitation Contribution : 99.9512 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.020867 |
| 5 6 | 2 1 | 18 | | -0.005631 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.654926 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.727936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004416
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.493149 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.493149 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.493149 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.493149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.143770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472638 12.861141
2 1.102114 29.990052
3 1.147040 31.212537
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= 1.147040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472643 12.861270
2 1.102030 29.987763
3 1.146955 31.210231
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -190.924913201206408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2832 %
Double Excitation Contribution : 2.7168 %
||T1||/||T2|| : 5.9839
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 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049843 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076873 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059286 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059265 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.047863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0494 %
Double Excitation Contribution : 99.9506 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.021017 |
| 5 6 | 2 1 | 18 | | -0.005629 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.656696 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.726163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004445
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.493121 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.493121 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | -0.493121 |
| 2 1 7 7 | 1 3 1 1 | 12 21 | 2204 | -0.493121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472591 12.859850
2 1.103234 30.020513
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= 1.103234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472593 12.859896
2 1.103203 30.019690
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -190.968664780457715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2879 %
Double Excitation Contribution : 2.7121 %
||T1||/||T2|| : 5.9893
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 | | 0.985548 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049803 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076834 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.059246 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.059142 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.047754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0496 %
Double Excitation Contribution : 99.9504 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.021057 |
| 5 6 | 2 1 | 18 | | -0.005630 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | 0.657293 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | 2158 | 0.725578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004453
Printed all double excitations greater than 0.199950
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471986 12.843381
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471985 12.843365
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -191.599883125508768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3472 %
Double Excitation Contribution : 2.6528 %
||T1||/||T2|| : 6.0577
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 | | 0.985851 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | -0.049260 |
| 5 5 6 5 | 1 1 1 2 | 17 26 | 592 | -0.076235 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | 594 | -0.058664 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | 1749 | -0.057688 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | 1751 | -0.046315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032575
*******************************************************************************
--------------------------
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= 1.215154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4411123475 12.0032775687
2 1.0774081609 29.3177674164
3 1.0889748959 29.6325142867
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -191.630755775140244
@@ 2 2 -190.994459961811486
@@ 2 3 -190.982893226804379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5559 %
||T1||/||T2|| : 11.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | 0.994269 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033484 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024168 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030472 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.019115 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018614 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 38.2655 % / 61.7260 %
||T1||/||T2|| : 0.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.007550 |
| 2 1 | 1 3 | 5 | | 0.002796 |
| 5 6 | 1 1 | 17 | | 0.002315 |
| 5 6 | 2 1 | 18 | | -0.002833 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.561730 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.614597 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.509828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.001836
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0549 %
Double Excitation Contribution (+/-): 25.9771 % / 73.9680 %
||T1||/||T2|| : 0.0234
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 | | -0.022263 |
| 5 6 | 2 1 | 18 | | 0.006786 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.504568 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.539267 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.648494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004687
Printed all double excitations greater than 0.199945
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440943 11.998664
2 1.080730 29.408159
3 1.092548 29.729745
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= 1.092548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440950 11.998850
2 1.080639 29.405687
3 1.092450 29.727085
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -190.979417817084084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5530 %
||T1||/||T2|| : 11.5061
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 | | 0.994291 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033416 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024105 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030403 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018988 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018459 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0086 %
Double Excitation Contribution (+/-): 37.3623 % / 62.6292 %
||T1||/||T2|| : 0.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.007579 |
| 2 1 | 1 3 | 5 | | 0.002815 |
| 5 6 | 1 1 | 17 | | 0.002278 |
| 5 6 | 2 1 | 18 | | -0.002960 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.564168 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.607261 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.517270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001850
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0543 %
Double Excitation Contribution (+/-): 26.6733 % / 73.2725 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 17 | | -0.022128 |
| 5 6 | 2 1 | 18 | | 0.006781 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.511246 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.541602 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | 0.642288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.004659
Printed all double excitations greater than 0.199946
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.080639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440927 11.998232
2 1.080941 29.413908
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= 1.080941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440928 11.998248
2 1.080934 29.413700
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -190.990934490034476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5530 %
||T1||/||T2|| : 11.5061
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 | | 0.994291 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033416 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.024105 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030403 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018989 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.018458 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.024546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0086 %
Double Excitation Contribution (+/-): 37.3623 % / 62.6292 %
||T1||/||T2|| : 0.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 7 | | -0.007579 |
| 2 1 | 1 3 | 5 | | 0.002815 |
| 5 6 | 1 1 | 17 | | 0.002277 |
| 5 6 | 2 1 | 18 | | -0.002960 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.564168 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | 0.607261 |
| 7 4 2 6 | 2 1 1 1 | 5 18 | (-) 2158 | -0.517270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001850
Printed all double excitations greater than 0.199991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440258 11.980033
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440257 11.980008
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -191.631610916862570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5411 %
||T1||/||T2|| : 11.6360
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 | | 0.994377 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 1 1 1 2 | 17 26 | (-) 592 | 0.033118 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (+) 594 | -0.023823 |
| 5 5 6 5 | 3 1 1 2 | 19 26 | (-) 594 | 0.030113 |
| 6 1 1 5 | 1 2 1 2 | 1 29 | (-) 1749 | 0.018485 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (+) 1751 | -0.017842 |
| 6 1 1 5 | 1 2 2 2 | 3 29 | (-) 1751 | 0.023854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017125
*******************************************************************************
--------------------------
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= 1.265843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4727905647 12.8652857062
2 1.0986745037 29.8964540418
3 1.1437699810 31.1235644009
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.599077558007025
@@ 3 2 -190.973193618983089
@@ 3 3 -190.928098141677737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2686 %
Double Excitation Contribution : 2.7314 %
||T1||/||T2|| : 5.9675
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 | | 0.985449 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059426 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.077009 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049973 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.048221 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.8965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0488 %
Double Excitation Contribution : 99.9512 %
||T1||/||T2|| : 0.0221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.020868 |
| 5 7 | 2 1 | 19 | | -0.005631 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.654926 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.727936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.004416
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.493149 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.493149 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.493149 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.493149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.143770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472638 12.861141
2 1.102114 29.990052
3 1.147040 31.212537
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= 1.147040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472643 12.861270
2 1.102030 29.987763
3 1.146955 31.210231
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -190.924913201014192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2832 %
Double Excitation Contribution : 2.7168 %
||T1||/||T2|| : 5.9839
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 | | 0.985524 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059286 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076873 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049843 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.047863 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0494 %
Double Excitation Contribution : 99.9506 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.021017 |
| 5 7 | 2 1 | 19 | | -0.005629 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.656696 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.726163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004445
Printed all double excitations greater than 0.199951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | 0.493121 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.493121 |
| 7 1 2 6 | 1 1 1 1 | 4 18 | 2157 | 0.493121 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.493121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.102030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472591 12.859850
2 1.103234 30.020513
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= 1.103234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.472593 12.859896
2 1.103203 30.019690
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -190.968664780413860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2879 %
Double Excitation Contribution : 2.7121 %
||T1||/||T2|| : 5.9893
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 | | 0.985548 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.059246 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076834 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049803 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.047754 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.059142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197269
Printed all double excitations greater than 0.032937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0496 %
Double Excitation Contribution : 99.9504 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.021057 |
| 5 7 | 2 1 | 19 | | -0.005630 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | 0.657293 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | 2203 | 0.725578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.004453
Printed all double excitations greater than 0.199950
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471986 12.843381
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471985 12.843365
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -191.599883125510331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3472 %
Double Excitation Contribution : 2.6528 %
||T1||/||T2|| : 6.0577
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 | | 0.985851 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | 627 | -0.058664 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | 629 | -0.076235 |
| 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | -0.049260 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | 1785 | -0.046315 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | 1787 | -0.057688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197329
Printed all double excitations greater than 0.032575
*******************************************************************************
--------------------------
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= 1.215154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4411123474 12.0032775635
2 1.0774081616 29.3177674373
3 1.0889748965 29.6325143028
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -191.630755775330670
@@ 3 2 -190.994459961041173
@@ 3 3 -190.982893226212553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2463 %
Double Excitation Contribution (+/-): 0.1978 % / 0.5559 %
||T1||/||T2|| : 11.4753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | 0.994269 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030472 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033484 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024168 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024717 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.019115 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.3178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution (+/-): 38.2655 % / 61.7260 %
||T1||/||T2|| : 0.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.007550 |
| 3 1 | 1 3 | 5 | | -0.002796 |
| 5 7 | 1 1 | 18 | | -0.002315 |
| 5 7 | 2 1 | 19 | | 0.002833 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.561730 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.614597 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.509827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.001836
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0549 %
Double Excitation Contribution (+/-): 25.9771 % / 73.9680 %
||T1||/||T2|| : 0.0234
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 | | -0.022263 |
| 5 7 | 2 1 | 19 | | 0.006786 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.539265 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.504568 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.648496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.004687
Printed all double excitations greater than 0.199945
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.088975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440943 11.998664
2 1.080730 29.408159
3 1.092548 29.729745
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= 1.092548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440950 11.998850
2 1.080639 29.405687
3 1.092450 29.727085
Converged root to diff. 0.000098 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -190.979417817182281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5530 %
||T1||/||T2|| : 11.5061
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 | | 0.994291 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030403 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033416 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024105 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024546 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018988 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0086 %
Double Excitation Contribution (+/-): 37.3623 % / 62.6292 %
||T1||/||T2|| : 0.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.007579 |
| 3 1 | 1 3 | 5 | | -0.002815 |
| 5 7 | 1 1 | 18 | | -0.002278 |
| 5 7 | 2 1 | 19 | | 0.002960 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.564168 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.607261 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.517269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001850
Printed all double excitations greater than 0.199991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.7271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0543 %
Double Excitation Contribution (+/-): 26.6733 % / 73.2724 %
||T1||/||T2|| : 0.0233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 18 | | -0.022128 |
| 5 7 | 2 1 | 19 | | 0.006781 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.541601 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | -0.511246 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.642289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.004659
Printed all double excitations greater than 0.199946
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.080639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440927 11.998232
2 1.080941 29.413908
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= 1.080941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440928 11.998248
2 1.080934 29.413700
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -190.990934490238999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2503 %
Double Excitation Contribution (+/-): 0.1967 % / 0.5530 %
||T1||/||T2|| : 11.5061
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 | | 0.994291 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030403 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033416 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.024105 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.024546 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018989 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.018458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0086 %
Double Excitation Contribution (+/-): 37.3623 % / 62.6292 %
||T1||/||T2|| : 0.0093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 8 | | 0.007579 |
| 3 1 | 1 3 | 5 | | -0.002815 |
| 5 7 | 1 1 | 18 | | -0.002277 |
| 5 7 | 2 1 | 19 | | 0.002960 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | -0.564168 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.607261 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (-) 2203 | 0.517269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.001850
Printed all double excitations greater than 0.199991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440258 11.980033
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440257 11.980008
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -191.631610916856545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2668 %
Double Excitation Contribution (+/-): 0.1921 % / 0.5411 %
||T1||/||T2|| : 11.6360
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 | | 0.994377 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 3 3 2 | 6 28 | (-) 627 | 0.030113 |
| 1 5 3 5 | 1 3 1 2 | 8 28 | (-) 629 | 0.033118 |
| 7 5 6 6 | 1 5 1 1 | 10 21 | (+) 1075 | 0.023823 |
| 3 1 5 5 | 1 3 1 2 | 14 30 | (-) 1785 | 0.023854 |
| 3 1 5 5 | 1 3 2 2 | 16 30 | (-) 1787 | 0.018485 |
| 3 1 6 6 | 2 4 1 1 | 11 21 | (+) 2203 | 0.017842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.017125
*******************************************************************************
--------------------------
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= 1.177854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0121589780 27.5422468306
2 1.0182138593 27.7070085324
3 1.0320769864 28.0842434102
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.059709144731642
@@ 4 2 -191.053654263415837
@@ 4 3 -191.039791136319138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6766 %
Double Excitation Contribution : 98.3234 %
||T1||/||T2|| : 0.1306
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 | | -0.091440 |
| 7 6 | 1 1 | 10 | | -0.091440 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.631940 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | 0.214771 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.326078 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.388754 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.326078 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.388754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.025896
Printed all double excitations greater than 0.198316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8293 %
Double Excitation Contribution : 97.1707 %
||T1||/||T2|| : 0.1706
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 | | -0.118789 |
| 7 6 | 1 1 | 10 | | -0.118789 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.643566 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.269827 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.340212 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.342657 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.340212 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.342657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.033641
Printed all double excitations greater than 0.197150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2760 %
Double Excitation Contribution : 95.7240 %
||T1||/||T2|| : 0.2114
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 | | -0.145952 |
| 7 6 | 1 1 | 10 | | 0.145952 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.487039 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.487039 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.487039 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.487039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.041357
Printed all double excitations greater than 0.195677
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.032077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016227 27.652954
2 1.023300 27.845402
3 1.035139 28.167559
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= 1.035139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016153 27.650939
2 1.023189 27.842399
3 1.035077 28.165868
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -191.036791478540039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8419 %
Double Excitation Contribution : 97.1581 %
||T1||/||T2|| : 0.1710
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 | | -0.119054 |
| 7 6 | 1 1 | 10 | | -0.119054 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.439744 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.398338 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.458274 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.398338 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.458274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.033716
Printed all double excitations greater than 0.197138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7579 %
Double Excitation Contribution : 98.2421 %
||T1||/||T2|| : 0.1338
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 | | -0.093634 |
| 7 6 | 1 1 | 10 | | -0.093634 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.791358 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.320639 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.249231 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.233894 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.249231 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.233894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.026517
Printed all double excitations greater than 0.198234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4346 %
Double Excitation Contribution : 95.5654 %
||T1||/||T2|| : 0.2154
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 | | -0.148635 |
| 7 6 | 1 1 | 10 | | 0.148635 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | -0.486615 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | -0.486615 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.486615 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.486615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.042117
Printed all double excitations greater than 0.195515
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= 1.023189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016440 27.658739
2 1.023620 27.854128
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= 1.023620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016430 27.658460
2 1.023605 27.853704
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -191.048263289781715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9086 %
Double Excitation Contribution : 97.0914 %
||T1||/||T2|| : 0.1731
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 | | -0.120441 |
| 7 6 | 1 1 | 10 | | -0.120441 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.427035 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.401923 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.461570 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.401923 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.461570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.034109
Printed all double excitations greater than 0.197070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6884 %
Double Excitation Contribution : 98.3116 %
||T1||/||T2|| : 0.1310
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 | | -0.091765 |
| 7 6 | 1 1 | 10 | | -0.091765 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.798900 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | 1416 | -0.323093 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.242897 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.226568 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.242897 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.226568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.025987
Printed all double excitations greater than 0.198304
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016430
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016599 27.663072
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016595 27.662965
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -191.055272823920177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9539 %
Double Excitation Contribution : 97.0461 %
||T1||/||T2|| : 0.1745
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 | | -0.121375 |
| 7 6 | 1 1 | 10 | | -0.121375 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | -0.419326 |
| 6 1 3 5 | 1 1 1 2 | 6 28 | 1870 | 0.404120 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | 1872 | 0.463388 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | 1944 | 0.404120 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | 1942 | 0.463388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.034374
Printed all double excitations greater than 0.197024
*******************************************************************************
--------------------------
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= 1.098433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9408391119 25.6015345527
2 0.9700039058 26.3951489651
3 0.9916337585 26.9837271969
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -191.131029010818452
@@ 4 2 -191.101864216912389
@@ 4 3 -191.080234364227920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3584 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6393 %
||T1||/||T2|| : 0.0600
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 | | -0.042256 |
| 7 6 | 1 1 | 10 | | -0.042256 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517957 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475723 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517957 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.011974
Printed all double excitations greater than 0.199641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0082 %
Double Excitation Contribution (+/-): 0.0836 % / 99.9082 %
||T1||/||T2|| : 0.0091
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 | | 0.006199 |
| 7 6 | 1 1 | 10 | | -0.006199 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.909937 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.339316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.001813
Printed all double excitations greater than 0.199992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6943 %
Double Excitation Contribution (+/-): 0.0085 % / 97.2972 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.116054 |
| 7 6 | 1 1 | 10 | | -0.116054 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.469144 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.493589 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.469144 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.493589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.032828
Printed all double excitations greater than 0.197287
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.991634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943070 25.662237
2 0.974631 26.521059
3 0.993861 27.044341
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943025 25.661004
2 0.974538 26.518524
3 0.993816 27.043120
Converged root to diff. 0.000045 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -191.078051735244600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3637 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6340 %
||T1||/||T2|| : 0.0604
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 | | -0.042569 |
| 7 6 | 1 1 | 10 | | -0.042569 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517988 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475637 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517988 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012062
Printed all double excitations greater than 0.199636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.0839 % / 99.9137 %
||T1||/||T2|| : 0.0050
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 | | -0.001625 |
| 3 2 | 1 1 | 4 | | 0.001625 |
| 6 7 | 1 1 | 12 | | 0.003097 |
| 7 6 | 1 1 | 10 | | -0.003097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.906020 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.338576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.000990
Printed all double excitations greater than 0.199998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7076 %
Double Excitation Contribution (+/-): 0.0088 % / 97.2835 %
||T1||/||T2|| : 0.1668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 12 | | 0.116342 |
| 7 6 | 1 1 | 10 | | -0.116342 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.469713 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.489989 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | -0.469713 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | 0.489989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.032910
Printed all double excitations greater than 0.197274
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943416 25.671647
2 0.975342 26.540405
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.975342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.943400 25.671207
2 0.975309 26.539502
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -191.096559358492868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3639 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6338 %
||T1||/||T2|| : 0.0604
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 | | -0.042578 |
| 7 6 | 1 1 | 10 | | -0.042578 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517990 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475631 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517990 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012065
Printed all double excitations greater than 0.199636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0017 %
Double Excitation Contribution (+/-): 0.0839 % / 99.9144 %
||T1||/||T2|| : 0.0041
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 | | -0.001620 |
| 3 2 | 1 1 | 4 | | 0.001620 |
| 6 7 | 1 1 | 12 | | 0.002441 |
| 7 6 | 1 1 | 10 | | -0.002441 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.905241 |
| 4 1 6 6 | 1 2 1 1 | 18 19 | (-) 1416 | -0.338324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.000830
Printed all double excitations greater than 0.199998
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.943400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.944038 25.688588
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.944038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.944026 25.688243
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -191.127842535849936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3643 %
Double Excitation Contribution (+/-): 0.0023 % / 99.6334 %
||T1||/||T2|| : 0.0605
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 | | -0.042603 |
| 7 6 | 1 1 | 10 | | -0.042603 |
+-----------------------------------------------------------------------------+
| 6 1 3 5 | 1 1 1 2 | 6 28 | (-) 1870 | 0.517992 |
| 4 1 5 5 | 1 1 1 2 | 8 28 | (-) 1872 | -0.475619 |
| 8 2 1 6 | 1 2 2 1 | 2 34 | (-) 1944 | 0.517992 |
| 2 2 7 6 | 2 1 1 1 | 13 33 | (-) 1942 | -0.475619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.012072
Printed all double excitations greater than 0.199635
*******************************************************************************
--------------------------
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= 1.484726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4799026228 13.0588146518
2 0.5432240319 14.7818778434
3 1.2965452351 35.2807905373
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.591965499901647
@@ 5 2 -191.528644090807347
@@ 5 3 -190.775322887602329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5602 %
Double Excitation Contribution : 1.4398 %
||T1||/||T2|| : 8.2738
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 | | 0.701888 |
| 3 7 | 1 1 | 35 | | -0.701886 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051746 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198555
Printed all double excitations greater than 0.023998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4441 %
Double Excitation Contribution : 1.5559 %
||T1||/||T2|| : 7.9544
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 | | 0.700534 |
| 3 7 | 1 1 | 35 | | 0.700536 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032684 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050645 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032682 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.024947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0089 %
Double Excitation Contribution : 99.9911 %
||T1||/||T2|| : 0.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.006649 |
| 3 7 | 1 1 | 35 | | -0.006649 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.605646 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.355729 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.605644 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | -0.355727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199991
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.296545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479886 13.058359
2 0.543150 14.779869
3 1.304162 35.488047
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= 1.304162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479887 13.058384
2 0.543153 14.779952
3 1.303872 35.480160
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= 1.303872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479887 13.058383
2 0.543153 14.779949
3 1.303883 35.480461
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -190.767985117414526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution : 1.4366 %
||T1||/||T2|| : 8.2830
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 | | 0.701899 |
| 3 7 | 1 1 | 35 | | -0.701898 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051677 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4485 %
Double Excitation Contribution : 1.5515 %
||T1||/||T2|| : 7.9658
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 | | 0.700550 |
| 3 7 | 1 1 | 35 | | 0.700550 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032599 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050558 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032599 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0084 %
Double Excitation Contribution : 99.9916 %
||T1||/||T2|| : 0.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 33 | | 0.006448 |
| 3 7 | 1 1 | 35 | | -0.006448 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | 1668 | 0.602890 |
| 2 5 5 6 | 2 3 2 1 | 17 19 | 1691 | 0.360163 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | 2221 | -0.602889 |
| 4 5 6 7 | 1 3 1 1 | 18 20 | 2244 | -0.360163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199992
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.543153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479835 13.056980
2 0.542983 14.775324
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479835 13.056979
2 0.542983 14.775323
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -191.528884965147768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5747 %
Double Excitation Contribution : 1.4253 %
||T1||/||T2|| : 8.3162
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 | | 0.701939 |
| 3 7 | 1 1 | 35 | | -0.701939 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051419 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4627 %
Double Excitation Contribution : 1.5373 %
||T1||/||T2|| : 8.0032
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 | | 0.700599 |
| 3 7 | 1 1 | 35 | | 0.700599 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | 1154 | -0.032345 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.050267 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | 1222 | -0.032345 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | -0.050267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024797
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479834 13.056951
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -191.592033996829031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution : 1.4246 %
||T1||/||T2|| : 8.3185
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 | | 0.701942 |
| 3 7 | 1 1 | 35 | | -0.701942 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 2 1 1 1 | 36 32 | 1152 | -0.051401 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | 1224 | 0.051401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
*******************************************************************************
--------------------------
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= 1.259815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4120156009 11.2115148179
2 0.4520759423 12.3016121571
3 1.1135199776 30.3004199356
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -191.659852521734848
@@ 5 2 -191.619792180415516
@@ 5 3 -190.958348145093368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6862 %
Double Excitation Contribution (+/-): 0.0908 % / 0.2230 %
||T1||/||T2|| : 17.8245
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 | | 0.704415 |
| 3 7 | 1 1 | 35 | | 0.704415 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.013088 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013344 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013344 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.013088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6441 %
Double Excitation Contribution (+/-): 0.0710 % / 0.2850 %
||T1||/||T2|| : 16.7319
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 | | -0.705608 |
| 3 7 | 1 1 | 35 | | 0.705608 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017869 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013448 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017869 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5073 %
Double Excitation Contribution (+/-): 0.0411 % / 99.4517 %
||T1||/||T2|| : 0.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.070555 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.700387 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.700170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.014244
Printed all double excitations greater than 0.199492
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.113520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411954 11.209845
2 0.452046 12.300798
3 1.118717 30.441841
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.118717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411957 11.209918
2 0.452048 12.300843
3 1.118540 30.437026
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.118540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411957 11.209916
2 0.452048 12.300842
3 1.118546 30.437190
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -190.953321940056725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6867 %
Double Excitation Contribution (+/-): 0.0906 % / 0.2227 %
||T1||/||T2|| : 17.8380
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 | | 0.704417 |
| 3 7 | 1 1 | 35 | | 0.704417 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.013069 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013337 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013337 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.013069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199686
Printed all double excitations greater than 0.011194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6446 %
Double Excitation Contribution (+/-): 0.0709 % / 0.2846 %
||T1||/||T2|| : 16.7437
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 | | -0.705610 |
| 3 7 | 1 1 | 35 | | 0.705610 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017850 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013440 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017850 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5146 %
Double Excitation Contribution (+/-): 0.0413 % / 99.4440 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 28 | | 0.071038 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 2 2 2 1 | 17 18 | (-) 1668 | 0.700341 |
| 4 5 6 7 | 1 2 1 1 | 18 19 | (-) 2221 | 0.700063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.014348
Printed all double excitations greater than 0.199485
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= 0.452048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411743 11.204101
2 0.451940 12.297912
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= 0.451940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411743 11.204100
2 0.451940 12.297911
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -191.619928195996550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6886 %
Double Excitation Contribution (+/-): 0.0899 % / 0.2215 %
||T1||/||T2|| : 17.8919
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 | | 0.704422 |
| 3 7 | 1 1 | 35 | | 0.704422 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012973 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013295 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013295 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6466 %
Double Excitation Contribution (+/-): 0.0705 % / 0.2828 %
||T1||/||T2|| : 16.7925
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 | | -0.705617 |
| 3 7 | 1 1 | 35 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (-) 1154 | -0.017748 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | -0.013398 |
| 2 7 6 7 | 2 1 1 1 | 34 34 | (-) 1222 | 0.017748 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011889
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411729 11.203723
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -191.660138871165827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6886 %
Double Excitation Contribution (+/-): 0.0899 % / 0.2215 %
||T1||/||T2|| : 17.8919
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 | | 0.704422 |
| 3 7 | 1 1 | 35 | | 0.704422 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 2 2 1 1 | 2 33 | (+) 1154 | -0.012973 |
| 3 6 7 6 | 2 1 1 1 | 36 32 | (-) 1152 | 0.013295 |
| 3 7 7 7 | 2 1 1 1 | 36 34 | (-) 1224 | 0.013295 |
| 2 7 7 6 | 1 1 1 1 | 12 10 | (+) 2447 | 0.012973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199688
Printed all double excitations greater than 0.011161
*******************************************************************************
--------------------------
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= 1.082699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6157336537 16.7549650210
2 0.9381257592 25.5277004716
3 0.9611772261 26.1549627936
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.456134469012056
@@ 6 2 -191.133742363453251
@@ 6 3 -191.110690896567974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4468 %
Double Excitation Contribution : 3.5532 %
||T1||/||T2|| : 5.2099
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 | | 0.980600 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.100867 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.080847 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073110 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5298 %
Double Excitation Contribution : 64.4702 %
||T1||/||T2|| : 0.7424
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 | | 0.593820 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.585678 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.505544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.119214
Printed all double excitations greater than 0.160587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8295 %
Double Excitation Contribution : 26.1705 %
||T1||/||T2|| : 1.6796
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 | | 0.857360 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.257475 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.409995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.171848
Printed all double excitations greater than 0.102314
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755076
2 0.940538 25.593339
3 0.962896 26.201743
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.962896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755091
2 0.940506 25.592460
3 0.962876 26.201202
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -191.108991647634895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution : 3.5128 %
||T1||/||T2|| : 5.2410
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 | | 0.980800 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099804 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.079880 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073064 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3223 %
Double Excitation Contribution : 57.6777 %
||T1||/||T2|| : 0.8566
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 | | 0.648528 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.557816 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.155230 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.469749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.130111
Printed all double excitations greater than 0.151892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0005 %
Double Excitation Contribution : 32.9995 %
||T1||/||T2|| : 1.4249
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 | | 0.816495 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.314020 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | -0.452458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.163708
Printed all double excitations greater than 0.114890
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755087
2 0.940905 25.603328
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755090
2 0.940899 25.603152
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -191.130969555526548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4935 %
Double Excitation Contribution : 3.5065 %
||T1||/||T2|| : 5.2458
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 | | 0.980831 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.099638 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.079775 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.073048 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5957 %
Double Excitation Contribution : 56.4043 %
||T1||/||T2|| : 0.8792
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 | | 0.658277 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | 0.552345 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | 0.155201 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | 2157 | 0.462884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.132054
Printed all double excitations greater than 0.150206
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615743 16.755227
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -191.456124832960199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5840 %
Double Excitation Contribution : 3.4160 %
||T1||/||T2|| : 5.3173
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 | | 0.981280 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.097227 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | 799 | -0.077537 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | 1455 | -0.072942 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | 1457 | -0.052212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036965
*******************************************************************************
--------------------------
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= 1.052267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5989487657 16.2982249855
2 0.9090581114 24.7367295380
3 0.9212479582 25.0684321426
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -191.472919356981635
@@ 6 2 -191.162810011300536
@@ 6 3 -191.150620164505341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0670 %
Double Excitation Contribution (+/-): 0.2188 % / 0.7142 %
||T1||/||T2|| : 10.3043
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 | | 0.994534 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034519 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.044463 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028467 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027223 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020184 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9228 %
Double Excitation Contribution (+/-): 0.7033 % / 5.3739 %
||T1||/||T2|| : 3.9313
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 | | 0.963473 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.058236 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.112056 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.076577 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.183698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9257 %
Double Excitation Contribution (+/-): 10.7143 % / 51.3601 %
||T1||/||T2|| : 0.7816
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 | | 0.613363 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.448061 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.324500 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.545296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.123168
Printed all double excitations greater than 0.157575
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598927 16.297646
2 0.909706 24.754365
3 0.924743 25.163549
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.924743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598931 16.297736
2 0.909696 24.754087
3 0.924651 25.161041
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -191.147216854521929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0792 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7054 %
||T1||/||T2|| : 10.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 18 | | 0.994595 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034128 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.043903 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028431 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027189 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020138 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9246 %
Double Excitation Contribution (+/-): 0.4823 % / 3.5930 %
||T1||/||T2|| : 4.8516
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 | | 0.973816 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.100618 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.060612 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.144550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3580 %
Double Excitation Contribution (+/-): 12.2521 % / 61.3899 %
||T1||/||T2|| : 0.5983
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 | | 0.511357 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | 0.479295 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.347223 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | 0.604106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.102680
Printed all double excitations greater than 0.171630
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598922 16.297493
2 0.909752 24.755620
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -191.162115811072255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0801 %
Double Excitation Contribution (+/-): 0.2153 % / 0.7047 %
||T1||/||T2|| : 10.3781
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 | | 0.994599 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.034094 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.043853 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028432 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027190 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020138 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.033390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0737 %
Double Excitation Contribution (+/-): 0.4697 % / 3.4567 %
||T1||/||T2|| : 4.9466
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 | | 0.974583 |
+-----------------------------------------------------------------------------+
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | 0.099472 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | -0.059570 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (-) 2157 | -0.141123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039630
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598880 16.296345
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -191.472988459542876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
||T1||/||T2|| : 10.5195
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 | | 0.994721 |
+-----------------------------------------------------------------------------+
| 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.033298 |
| 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.042744 |
| 6 5 1 5 | 2 3 3 2 | 6 28 | (-) 1455 | 0.028345 |
| 5 5 2 5 | 2 3 1 2 | 8 28 | (-) 1457 | 0.027117 |
| 4 5 7 5 | 1 2 1 2 | 23 27 | (-) 1449 | 0.020033 |
| 7 5 2 7 | 1 1 1 1 | 4 18 | (+) 2157 | 0.032430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
*******************************************************************************
--------------------------
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= 1.082699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6157336537 16.7549650210
2 0.9381257592 25.5277004715
3 0.9611772261 26.1549627936
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.456134469010948
@@ 7 2 -191.133742363457827
@@ 7 3 -191.110690896570361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4468 %
Double Excitation Contribution : 3.5532 %
||T1||/||T2|| : 5.2099
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 | | 0.980600 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.100868 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.080846 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052422 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.5298 %
Double Excitation Contribution : 64.4702 %
||T1||/||T2|| : 0.7424
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 | | 0.593820 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.585670 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.505551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.119214
Printed all double excitations greater than 0.160587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.8295 %
Double Excitation Contribution : 26.1705 %
||T1||/||T2|| : 1.6796
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 | | 0.857360 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.257468 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.410002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.171848
Printed all double excitations greater than 0.102314
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.961177
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755076
2 0.940538 25.593339
3 0.962896 26.201743
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.962896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755091
2 0.940506 25.592460
3 0.962876 26.201202
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -191.108991647628073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4872 %
Double Excitation Contribution : 3.5128 %
||T1||/||T2|| : 5.2410
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 | | 0.980800 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099804 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.079880 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052361 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3223 %
Double Excitation Contribution : 57.6777 %
||T1||/||T2|| : 0.8566
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 | | 0.648528 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.557810 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.155235 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.469755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.130111
Printed all double excitations greater than 0.151892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.0005 %
Double Excitation Contribution : 32.9995 %
||T1||/||T2|| : 1.4249
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 | | 0.816495 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.314014 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | -0.452464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.163708
Printed all double excitations greater than 0.114890
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755087
2 0.940905 25.603328
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.940905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615738 16.755090
2 0.940899 25.603152
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -191.130969555568043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4935 %
Double Excitation Contribution : 3.5065 %
||T1||/||T2|| : 5.2458
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 | | 0.980831 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.099638 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.079775 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052338 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.073048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.037451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.5957 %
Double Excitation Contribution : 56.4043 %
||T1||/||T2|| : 0.8792
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 | | 0.658277 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | 0.552350 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | 0.155196 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | 2202 | 0.462879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.132054
Printed all double excitations greater than 0.150206
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615743 16.755227
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -191.456124832959887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5840 %
Double Excitation Contribution : 3.4160 %
||T1||/||T2|| : 5.3173
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 | | 0.981280 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.097227 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | 754 | -0.077537 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | 1789 | -0.052212 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | 1791 | -0.072942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036965
*******************************************************************************
--------------------------
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= 1.052267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5989487657 16.2982249857
2 0.9090581113 24.7367295356
3 0.9212479583 25.0684321448
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -191.472919356975950
@@ 7 2 -191.162810011386568
@@ 7 3 -191.150620164425305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0670 %
Double Excitation Contribution (+/-): 0.2188 % / 0.7142 %
||T1||/||T2|| : 10.3043
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 | | 0.994534 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034519 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033887 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.044463 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020184 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027223 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199065
Printed all double excitations greater than 0.019319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9228 %
Double Excitation Contribution (+/-): 0.7033 % / 5.3739 %
||T1||/||T2|| : 3.9313
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 | | 0.963473 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.058234 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.076577 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.112054 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.183700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.193828
Printed all double excitations greater than 0.049304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.9256 %
Double Excitation Contribution (+/-): 10.7143 % / 51.3601 %
||T1||/||T2|| : 0.7816
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 | | 0.613363 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.448073 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.324500 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.545285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.123168
Printed all double excitations greater than 0.157575
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.921248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598927 16.297646
2 0.909706 24.754365
3 0.924743 25.163549
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.924743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598931 16.297736
2 0.909696 24.754087
3 0.924651 25.161041
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -191.147216854510305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0792 %
Double Excitation Contribution (+/-): 0.2154 % / 0.7054 %
||T1||/||T2|| : 10.3731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 19 | | 0.994595 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034128 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033419 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.043903 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020138 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027189 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9246 %
Double Excitation Contribution (+/-): 0.4823 % / 3.5930 %
||T1||/||T2|| : 4.8516
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 | | 0.973816 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.060612 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.100619 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.144550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3580 %
Double Excitation Contribution (+/-): 12.2521 % / 61.3899 %
||T1||/||T2|| : 0.5983
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 | | 0.511357 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | 0.479299 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.347223 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | 0.604103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.102680
Printed all double excitations greater than 0.171630
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.909696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598922 16.297493
2 0.909752 24.755620
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -191.162115811047272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0801 %
Double Excitation Contribution (+/-): 0.2153 % / 0.7047 %
||T1||/||T2|| : 10.3781
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 | | 0.994599 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.034095 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.033390 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.043853 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020138 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027190 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0737 %
Double Excitation Contribution (+/-): 0.4697 % / 3.4567 %
||T1||/||T2|| : 4.9466
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 | | 0.974583 |
+-----------------------------------------------------------------------------+
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | 0.059570 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | 0.099471 |
| 3 5 6 6 | 1 5 1 1 | 10 21 | (-) 2202 | -0.141123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039630
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.598922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.598880 16.296345
Converged root to diff. 0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -191.472988459527841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1044 %
Double Excitation Contribution (+/-): 0.2084 % / 0.6871 %
||T1||/||T2|| : 10.5195
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 | | 0.994721 |
+-----------------------------------------------------------------------------+
| 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.033298 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (+) 754 | -0.032430 |
| 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.042744 |
| 5 5 3 5 | 5 4 1 2 | 12 29 | (-) 1783 | 0.020033 |
| 4 5 6 5 | 1 4 1 2 | 18 29 | (-) 1789 | 0.027117 |
| 1 5 7 5 | 2 4 1 2 | 20 29 | (-) 1791 | 0.028345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018927
*******************************************************************************
--------------------------
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= 1.255225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4798807069 13.0582182896
2 0.4833874294 13.1536410638
3 1.0807906226 29.4098088812
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.591987415811076
@@ 8 2 -191.588480693276580
@@ 8 3 -190.991077500114699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5642 %
Double Excitation Contribution : 1.4358 %
||T1||/||T2|| : 8.2854
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 | | 0.701901 |
| 3 6 | 1 1 | 10 | | 0.701901 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038673 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032665 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032665 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6553 %
Double Excitation Contribution : 1.3447 %
||T1||/||T2|| : 8.5652
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 | | -0.702206 |
| 3 6 | 1 1 | 10 | | 0.702206 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038765 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.029135 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.029135 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.4098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution : 99.9986 %
||T1||/||T2|| : 0.0038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.002430 |
| 3 6 | 1 1 | 10 | | -0.002430 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.705121 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.705121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.080791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479869 13.057898
2 0.483375 13.153309
3 1.088473 29.618862
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= 1.088473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479870 13.057920
2 0.483376 13.153331
3 1.088152 29.610118
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= 1.088152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479870 13.057919
2 0.483376 13.153330
3 1.088165 29.610484
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -190.983702827693179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5668 %
Double Excitation Contribution : 1.4332 %
||T1||/||T2|| : 8.2930
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 | | 0.701911 |
| 3 6 | 1 1 | 10 | | 0.701911 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038639 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032623 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032623 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6573 %
Double Excitation Contribution : 1.3427 %
||T1||/||T2|| : 8.5720
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 | | -0.702214 |
| 3 6 | 1 1 | 10 | | 0.702214 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038728 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.029101 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.029101 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198653
Printed all double excitations greater than 0.023175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution : 99.9986 %
||T1||/||T2|| : 0.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.002382 |
| 3 6 | 1 1 | 10 | | -0.002382 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | 877 | 0.705081 |
| 3 5 5 6 | 2 3 2 1 | 17 19 | 1428 | -0.705081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199999
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.483376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479833 13.056915
2 0.483338 13.152297
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -191.588530069889941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5755 %
Double Excitation Contribution : 1.4245 %
||T1||/||T2|| : 8.3185
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 | | 0.701942 |
| 3 6 | 1 1 | 10 | | 0.701942 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038508 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032478 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032478 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6644 %
Double Excitation Contribution : 1.3356 %
||T1||/||T2|| : 8.5950
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 | | -0.702239 |
| 3 6 | 1 1 | 10 | | 0.702239 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038581 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.028973 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | 0.028973 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | 0.038581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198660
Printed all double excitations greater than 0.023113
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.479833
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.479833 13.056908
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -191.592035574953314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5755 %
Double Excitation Contribution : 1.4245 %
||T1||/||T2|| : 8.3185
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 | | 0.701942 |
| 3 6 | 1 1 | 10 | | 0.701942 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | 1873 | -0.038508 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | 1875 | -0.032478 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | 1943 | -0.032478 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | 1945 | -0.038508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
*******************************************************************************
--------------------------
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= 1.220656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4520673729 12.3013789721
2 0.4853289417 13.2064723004
3 1.0546472822 28.6984124027
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -191.619800749807382
@@ 8 2 -191.586539180996965
@@ 8 3 -191.017220840452410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6442 %
Double Excitation Contribution (+/-): 0.0710 % / 0.2848 %
||T1||/||T2|| : 16.7353
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 | | 0.705609 |
| 3 6 | 1 1 | 10 | | 0.705609 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016279 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015028 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015028 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6044 %
Double Excitation Contribution (+/-): 0.0752 % / 0.3205 %
||T1||/||T2|| : 15.8672
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 | | -0.705577 |
| 3 6 | 1 1 | 10 | | 0.705577 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016258 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016762 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016762 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199604
Printed all double excitations greater than 0.012580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0037 %
Double Excitation Contribution (+/-): 99.4688 % / 0.5275 %
||T1||/||T2|| : 0.0061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.004138 |
| 3 6 | 1 1 | 10 | | -0.004138 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.994560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.001215
Printed all double excitations greater than 0.199996
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.054647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452035 12.300488
2 0.485309 13.205932
3 1.061451 28.883539
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= 1.061451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452037 12.300546
2 0.485311 13.205982
3 1.061185 28.876313
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= 1.061185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452037 12.300544
2 0.485311 13.205980
3 1.061195 28.876595
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -191.010672745197013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6448 %
Double Excitation Contribution (+/-): 0.0708 % / 0.2844 %
||T1||/||T2|| : 16.7484
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 | | 0.705611 |
| 3 6 | 1 1 | 10 | | 0.705611 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016264 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.015013 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.015013 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199644
Printed all double excitations greater than 0.011920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6051 %
Double Excitation Contribution (+/-): 0.0750 % / 0.3198 %
||T1||/||T2|| : 15.8821
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 | | -0.705580 |
| 3 6 | 1 1 | 10 | | 0.705580 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016242 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016741 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016741 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199605
Printed all double excitations greater than 0.012568
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0036 %
Double Excitation Contribution (+/-): 99.4588 % / 0.5376 %
||T1||/||T2|| : 0.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 12 | | 0.004077 |
| 3 6 | 1 1 | 10 | | -0.004077 |
+-----------------------------------------------------------------------------+
| 1 5 6 7 | 1 1 1 1 | 18 18 | (+) 877 | 0.994446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.001199
Printed all double excitations greater than 0.199996
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451944 12.298028
2 0.485251 13.204348
Converged root to diff. 0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -191.586617250078319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6465 %
Double Excitation Contribution (+/-): 0.0706 % / 0.2829 %
||T1||/||T2|| : 16.7903
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 | | 0.705617 |
| 3 6 | 1 1 | 10 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016205 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014947 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014947 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011891
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6075 %
Double Excitation Contribution (+/-): 0.0747 % / 0.3178 %
||T1||/||T2|| : 15.9304
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 | | -0.705588 |
| 3 6 | 1 1 | 10 | | 0.705588 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016184 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.016662 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | -0.016662 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | -0.016184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199607
Printed all double excitations greater than 0.012530
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451944
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451936 12.297818
Converged root to diff. 0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -191.619931627720234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6465 %
Double Excitation Contribution (+/-): 0.0706 % / 0.2829 %
||T1||/||T2|| : 16.7903
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 | | 0.705617 |
| 3 6 | 1 1 | 10 | | 0.705617 |
+-----------------------------------------------------------------------------+
| 4 5 5 5 | 1 2 2 2 | 9 27 | (-) 1873 | 0.016205 |
| 3 5 6 5 | 2 2 1 2 | 11 27 | (-) 1875 | 0.014947 |
| 8 6 1 6 | 1 2 1 1 | 1 33 | (-) 1943 | 0.014947 |
| 8 6 1 6 | 1 2 3 1 | 3 33 | (-) 1945 | 0.016205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9984
Printed all single excitations greater than 0.199646
Printed all double excitations greater than 0.011891
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -191.7433983400
Total MP2 energy: -192.0627799460
Total CC2 energy: -192.0637370666
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.1722013 | 31.89722 | 257268.457 | 99.27 |
| ^1Ag | 2 | 1.3729012 | 37.35854 | 301316.989 | 98.51 |
| ^1Ag | 3 | 1.5977318 | 43.47649 | 350661.593 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0621920 | 28.90372 | 233124.201 | 99.80 |
| ^3Ag | 2 | 1.1194249 | 30.46110 | 245685.362 | 99.75 |
| ^3Ag | 3 | 1.4790243 | 40.24630 | 324608.307 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4685790 | 12.75068 | 102841.209 | 98.15 |
| ^1B3u | 2 | 1.6563582 | 45.07180 | 363528.594 | 97.74 |
| ^1B3u | 3 | 2.0313562 | 55.27601 | 445831.149 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4361825 | 11.86913 | 95730.993 | 99.42 |
| ^3B3u | 2 | 1.6197538 | 44.07574 | 355494.867 | 99.34 |
| ^3B3u | 3 | 2.0313549 | 55.27598 | 445830.868 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4685788 | 12.75068 | 102841.151 | 98.15 |
| ^1B2u | 2 | 1.6563580 | 45.07179 | 363528.565 | 97.74 |
| ^1B2u | 3 | 2.0314479 | 55.27851 | 445851.277 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4361825 | 11.86913 | 95730.992 | 99.42 |
| ^3B2u | 2 | 1.6197537 | 44.07574 | 355494.849 | 99.34 |
| ^3B2u | 3 | 2.0313544 | 55.27597 | 445830.758 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1585412 | 31.52551 | 254270.398 | 99.21 |
| ^1B1g | 2 | 1.1722016 | 31.89723 | 257268.509 | 99.09 |
| ^1B1g | 3 | 1.7645966 | 48.01712 | 387284.195 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.1194249 | 30.46110 | 245685.362 | 99.75 |
| ^3B1g | 2 | 1.1585647 | 31.52615 | 254275.564 | 99.71 |
| ^3B1g | 3 | 1.7645937 | 48.01704 | 387283.548 | 0.09 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4815690 | 13.10416 | 105692.180 | 99.02 |
| ^1B1u | 2 | 0.5472721 | 14.89203 | 120112.333 | 98.90 |
| ^1B1u | 3 | 1.6029702 | 43.61904 | 351811.282 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4132551 | 11.24524 | 90699.003 | 99.74 |
| ^3B1u | 2 | 0.4529437 | 12.32522 | 99409.649 | 99.71 |
| ^3B1u | 3 | 1.5266978 | 41.54356 | 335071.443 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6200325 | 16.87194 | 136081.405 | 98.39 |
| ^1B2g | 2 | 0.9593907 | 26.10635 | 210561.922 | 98.86 |
| ^1B2g | 3 | 1.5556024 | 42.33010 | 341415.269 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6015063 | 16.36782 | 132015.370 | 99.52 |
| ^3B2g | 2 | 0.9150327 | 24.89931 | 200826.465 | 99.65 |
| ^3B2g | 3 | 1.5435434 | 42.00195 | 338768.609 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6200325 | 16.87194 | 136081.413 | 98.39 |
| ^1B3g | 2 | 0.9593908 | 26.10635 | 210561.933 | 98.86 |
| ^1B3g | 3 | 1.5556027 | 42.33010 | 341415.326 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6015062 | 16.36782 | 132015.358 | 99.52 |
| ^3B3g | 2 | 0.9150326 | 24.89930 | 200826.450 | 99.65 |
| ^3B3g | 3 | 1.5435442 | 42.00197 | 338768.783 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4815690 | 13.10416 | 105692.178 | 99.02 |
| ^1Au | 2 | 0.4851899 | 13.20269 | 106486.876 | 99.06 |
| ^1Au | 3 | 1.9600421 | 53.33546 | 430179.520 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4529436 | 12.32522 | 99409.636 | 99.71 |
| ^3Au | 2 | 0.4866695 | 13.24295 | 106811.611 | 99.69 |
| ^3Au | 3 | 1.9600426 | 53.33547 | 430179.617 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -190.8915357174
2 ^1Ag -190.6908358363
3 ^1Ag -190.4660052750
1 ^3Ag -191.0015450403
2 ^3Ag -190.9443121818
3 ^3Ag -190.5847127815
1 ^1B3u -191.5951580353
2 ^1B3u -190.4073789012
3 ^1B3u -190.0323808671
1 ^3B3u -191.6275545658
2 ^3B3u -190.4439832558
3 ^3B3u -190.0323821487
1 ^1B2u -191.5951582996
2 ^1B2u -190.4073790374
3 ^1B2u -190.0322891567
1 ^3B2u -191.6275545703
2 ^3B2u -190.4439833408
3 ^3B2u -190.0323826467
1 ^1B1g -190.9051958783
2 ^1B1g -190.8915354766
3 ^1B1g -190.2991404215
1 ^3B1g -190.9443121818
2 ^3B1g -190.9051723395
3 ^3B1g -190.2991433673
1 ^1B1u -191.5821680584
2 ^1B1u -191.5164650056
3 ^1B1u -190.4607669073
1 ^3B1u -191.6504819981
2 ^3B1u -191.6107933733
3 ^3B1u -190.5370392249
1 ^1B2g -191.4437045565
2 ^1B2g -191.1043463480
3 ^1B2g -190.5081346278
1 ^3B2g -191.4622307776
2 ^3B2g -191.1487043554
3 ^3B2g -190.5201936974
1 ^1B3g -191.4437045202
2 ^1B3g -191.1043462996
3 ^1B3g -190.5081343686
1 ^3B3g -191.4622308306
2 ^3B3g -191.1487044248
3 ^3B3g -190.5201929029
1 ^1Au -191.5821680652
2 ^1Au -191.5785471544
3 ^1Au -190.1036949372
1 ^3Au -191.6107934315
2 ^3Au -191.5770675516
3 ^3Au -190.1036944935
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0637370666
Total CCSD energy: -192.0685190684
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0241059 | 27.86734 | 224765.259 | 0.30 |
| ^1Ag | 2 | 1.1043033 | 30.04962 | 242366.558 | 27.09 |
| ^1Ag | 3 | 1.1821695 | 32.16847 | 259456.219 | 52.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 1.0449552 | 28.43468 | 229341.164 | 1.86 |
| ^3Ag | 2 | 1.0542257 | 28.68694 | 231375.798 | 95.35 |
| ^3Ag | 3 | 1.0933065 | 29.75038 | 239953.029 | 34.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4690042 | 12.76225 | 102934.529 | 97.69 |
| ^1B3u | 2 | 1.2213181 | 33.23376 | 268048.337 | 0.06 |
| ^1B3u | 3 | 1.2658432 | 34.44534 | 277820.456 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4368098 | 11.88620 | 95868.662 | 99.36 |
| ^3B3u | 2 | 1.1956463 | 32.53519 | 262414.034 | 0.01 |
| ^3B3u | 3 | 1.2151537 | 33.06601 | 266695.413 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4690046 | 12.76226 | 102934.612 | 97.69 |
| ^1B2u | 2 | 1.2213182 | 33.23376 | 268048.366 | 0.06 |
| ^1B2u | 3 | 1.2658432 | 34.44534 | 277820.459 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4368098 | 11.88620 | 95868.662 | 99.36 |
| ^3B2u | 2 | 1.1956463 | 32.53519 | 262414.038 | 0.01 |
| ^3B2u | 3 | 1.2151537 | 33.06601 | 266695.409 | 0.04 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1043033 | 30.04962 | 242366.555 | 15.82 |
| ^1B1g | 2 | 1.1231417 | 30.56224 | 246501.100 | 32.25 |
| ^1B1g | 3 | 1.1778539 | 32.05103 | 258509.043 | 56.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0449553 | 28.43468 | 229341.170 | 1.86 |
| ^3B1g | 2 | 1.0901476 | 29.66443 | 239259.749 | 10.32 |
| ^3B1g | 3 | 1.0984330 | 29.88988 | 241078.170 | 77.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4796582 | 13.05216 | 105272.805 | 98.66 |
| ^1B1u | 2 | 0.5435740 | 14.79140 | 119300.708 | 98.56 |
| ^1B1u | 3 | 1.4847256 | 40.40144 | 325859.592 | 0.40 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4107586 | 11.17731 | 90151.096 | 99.70 |
| ^3B1u | 2 | 0.4513767 | 12.28259 | 99065.742 | 99.66 |
| ^3B1u | 3 | 1.2598155 | 34.28132 | 276497.534 | 0.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6156689 | 16.75320 | 135123.704 | 97.39 |
| ^1B2g | 2 | 0.9557212 | 26.00650 | 209756.565 | 96.85 |
| ^1B2g | 3 | 1.0826995 | 29.46175 | 237625.067 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5981736 | 16.27713 | 131283.929 | 99.32 |
| ^3B2g | 2 | 0.9126638 | 24.83485 | 200306.550 | 99.46 |
| ^3B2g | 3 | 1.0522675 | 28.63365 | 230946.015 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6156689 | 16.75320 | 135123.704 | 97.39 |
| ^1B3g | 2 | 0.9557212 | 26.00650 | 209756.565 | 96.85 |
| ^1B3g | 3 | 1.0826995 | 29.46175 | 237625.067 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5981736 | 16.27713 | 131283.929 | 99.32 |
| ^3B3g | 2 | 0.9126638 | 24.83485 | 200306.550 | 99.46 |
| ^3B3g | 3 | 1.0522675 | 28.63365 | 230946.016 | 0.28 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4796582 | 13.05216 | 105272.805 | 98.66 |
| ^1Au | 2 | 0.4830818 | 13.14533 | 106024.207 | 98.73 |
| ^1Au | 3 | 1.2552246 | 34.15640 | 275489.947 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4513767 | 12.28259 | 99065.742 | 99.66 |
| ^3Au | 2 | 0.4848607 | 13.19373 | 106414.615 | 99.63 |
| ^3Au | 3 | 1.2206560 | 33.21574 | 267903.025 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.0444131877
2 ^1Ag -190.9642157660
3 ^1Ag -190.8863495422
1 ^3Ag -191.0235638268
2 ^3Ag -191.0142933523
3 ^3Ag -190.9752126131
1 ^1B3u -191.5995148411
2 ^1B3u -190.8472009683
3 ^1B3u -190.8026759171
1 ^3B3u -191.6317092979
2 ^3B3u -190.8728727423
3 ^3B3u -190.8533653474
1 ^1B2u -191.5995144622
2 ^1B2u -190.8472008381
3 ^1B2u -190.8026759057
1 ^3B2u -191.6317092985
2 ^3B2u -190.8728727264
3 ^3B2u -190.8533653641
1 ^1B1g -190.9642157782
2 ^1B1g -190.9453774079
3 ^1B1g -190.8906651910
1 ^3B1g -191.0235637994
2 ^3B1g -190.9783714292
3 ^3B1g -190.9700860944
1 ^1B1u -191.5888608720
2 ^1B1u -191.5249450418
3 ^1B1u -190.5837935088
1 ^3B1u -191.6577604459
2 ^3B1u -191.6171423304
3 ^3B1u -190.8087035971
1 ^1B2g -191.4528501658
2 ^1B2g -191.1127978279
3 ^1B2g -190.9858195867
1 ^3B2g -191.4703454698
2 ^3B2g -191.1558552645
3 ^3B2g -191.0162515870
1 ^1B3g -191.4528501658
2 ^1B3g -191.1127978279
3 ^1B3g -190.9858195868
1 ^3B3g -191.4703454698
2 ^3B3g -191.1558552646
3 ^3B3g -191.0162515868
1 ^1Au -191.5888608728
2 ^1Au -191.5854372337
3 ^1Au -190.8132945000
1 ^3Au -191.6171423303
2 ^3Au -191.5836584022
3 ^3Au -190.8478630604
Total SCF energy: -191.7433983400
Total RSTAR energy: -192.0685190684
Total CC3 energy: -192.0718681227
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9272111 | 25.23070 | 203499.306 | 0.13 |
| ^1Ag | 2 | 1.0165968 | 27.66301 | 223117.203 | 5.66 |
| ^1Ag | 3 | 1.0236055 | 27.85372 | 224655.436 | 3.28 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9440253 | 25.68823 | 207189.601 | 0.36 |
| ^3Ag | 2 | 0.9731474 | 26.48069 | 213581.155 | 9.62 |
| ^3Ag | 3 | 1.0077423 | 27.42206 | 221173.877 | 12.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4719850 | 12.84337 | 103588.732 | 97.35 |
| ^1B3u | 2 | 1.1032033 | 30.01969 | 242125.145 | 0.05 |
| ^1B3u | 3 | 1.1469549 | 31.21023 | 251727.506 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4402572 | 11.98001 | 96625.287 | 99.27 |
| ^3B3u | 2 | 1.0809336 | 29.41370 | 237237.508 | 0.01 |
| ^3B3u | 3 | 1.0924503 | 29.72708 | 239765.126 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4719850 | 12.84337 | 103588.732 | 97.35 |
| ^1B2u | 2 | 1.1032033 | 30.01969 | 242125.145 | 0.05 |
| ^1B2u | 3 | 1.1469549 | 31.21023 | 251727.506 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4402572 | 11.98001 | 96625.287 | 99.27 |
| ^3B2u | 2 | 1.0809336 | 29.41370 | 237237.508 | 0.01 |
| ^3B2u | 3 | 1.0924503 | 29.72708 | 239765.126 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0165953 | 27.66297 | 223116.876 | 2.95 |
| ^1B1g | 2 | 1.0236048 | 27.85370 | 224655.291 | 1.69 |
| ^1B1g | 3 | 1.0350766 | 28.16587 | 227173.063 | 4.43 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9440256 | 25.68824 | 207189.666 | 0.36 |
| ^3B1g | 2 | 0.9753088 | 26.53950 | 214055.530 | 0.00 |
| ^3B1g | 3 | 0.9938164 | 27.04312 | 218117.483 | 2.71 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4798341 | 13.05695 | 105311.417 | 98.58 |
| ^1B1u | 2 | 0.5429832 | 14.77532 | 119171.027 | 98.46 |
| ^1B1u | 3 | 1.3038830 | 35.48046 | 286169.239 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4117293 | 11.20372 | 90364.125 | 99.69 |
| ^3B1u | 2 | 0.4519399 | 12.29791 | 99189.348 | 99.65 |
| ^3B1u | 3 | 1.1185462 | 30.43719 | 245492.509 | 0.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6157433 | 16.75523 | 135140.030 | 96.58 |
| ^1B2g | 2 | 0.9408986 | 25.60315 | 206503.364 | 43.60 |
| ^1B2g | 3 | 0.9628765 | 26.20120 | 211326.957 | 67.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5988797 | 16.29634 | 131438.892 | 99.10 |
| ^3B2g | 2 | 0.9097523 | 24.75562 | 199667.551 | 96.07 |
| ^3B2g | 3 | 0.9246513 | 25.16104 | 202937.494 | 26.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6157433 | 16.75523 | 135140.030 | 96.58 |
| ^1B3g | 2 | 0.9408986 | 25.60315 | 206503.364 | 43.60 |
| ^1B3g | 3 | 0.9628765 | 26.20120 | 211326.957 | 67.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5988797 | 16.29634 | 131438.892 | 99.10 |
| ^3B3g | 2 | 0.9097523 | 24.75562 | 199667.551 | 96.07 |
| ^3B3g | 3 | 0.9246513 | 25.16104 | 202937.494 | 26.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4798325 | 13.05691 | 105311.071 | 98.58 |
| ^1Au | 2 | 0.4833381 | 13.15230 | 106080.440 | 98.66 |
| ^1Au | 3 | 1.0881653 | 29.61048 | 238824.675 | 0.00 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4519365 | 12.29782 | 99188.595 | 99.65 |
| ^3Au | 2 | 0.4852509 | 13.20435 | 106500.255 | 99.61 |
| ^3Au | 3 | 1.0611954 | 28.87660 | 232905.462 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -191.1446570533
2 ^1Ag -191.0552713338
3 ^1Ag -191.0482626291
1 ^3Ag -191.1278428289
2 ^3Ag -191.0987207700
3 ^3Ag -191.0641257814
1 ^1B3u -191.5998831255
2 ^1B3u -190.9686647805
3 ^1B3u -190.9249132012
1 ^3B3u -191.6316109169
2 ^3B3u -190.9909344900
3 ^3B3u -190.9794178171
1 ^1B2u -191.5998831255
2 ^1B2u -190.9686647804
3 ^1B2u -190.9249132010
1 ^3B2u -191.6316109169
2 ^3B2u -190.9909344902
3 ^3B2u -190.9794178172
1 ^1B1g -191.0552728239
2 ^1B1g -191.0482632898
3 ^1B1g -191.0367914785
1 ^3B1g -191.1278425358
2 ^3B1g -191.0965593585
3 ^3B1g -191.0780517352
1 ^1B1u -191.5920339968
2 ^1B1u -191.5288849651
3 ^1B1u -190.7679851174
1 ^3B1u -191.6601388712
2 ^3B1u -191.6199281960
3 ^3B1u -190.9533219401
1 ^1B2g -191.4561248330
2 ^1B2g -191.1309695555
3 ^1B2g -191.1089916476
1 ^3B2g -191.4729884595
2 ^3B2g -191.1621158111
3 ^3B2g -191.1472168545
1 ^1B3g -191.4561248330
2 ^1B3g -191.1309695556
3 ^1B3g -191.1089916476
1 ^3B3g -191.4729884595
2 ^3B3g -191.1621158110
3 ^3B3g -191.1472168545
1 ^1Au -191.5920355750
2 ^1Au -191.5885300699
3 ^1Au -190.9837028277
1 ^3Au -191.6199316277
2 ^3Au -191.5866172501
3 ^3Au -191.0106727452
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2137.467 383.061
Date and time (Linux) : Wed Oct 9 09:42:45 2019
Host name : nazare077.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 38 seconds
Total wall time used in DALTON: 6 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 09:42:45 2019
Host name : nazare077.cluster
Reference in New Issue Copy Permalink