loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0cfeaa5ba4
BSE-PES/Data/diatomics/N2/DZ-FC/n2_n2-23.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16765 lines
714 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 09:09:44 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/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
----------------------------
7 : 0.00000000 0.00000000 1.15000000 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
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
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
----------------------------------------------------------------------
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 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
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N pz 11 - 12
5 N pz 17 - 18
6 N dxx 19 + 20
7 N dyy 25 + 26
8 N dzz 29 + 30
Symmetry B3u( 2)
9 N px 7 + 8
10 N px 13 + 14
11 N dxz 23 - 24
Symmetry B2u( 3)
12 N py 9 + 10
13 N py 15 + 16
14 N dyz 27 - 28
Symmetry B1g( 4)
15 N dxy 21 + 22
Symmetry B1u( 5)
16 N s 1 - 2
17 N s 3 - 4
18 N s 5 - 6
19 N pz 11 + 12
20 N pz 17 + 18
21 N dxx 19 - 20
22 N dyy 25 - 26
23 N dzz 29 - 30
Symmetry B2g( 6)
24 N px 7 - 8
25 N px 13 - 14
26 N dxz 23 + 24
Symmetry B3g( 7)
27 N py 9 - 10
28 N py 15 - 16
29 N dyz 27 + 28
Symmetry Au ( 8)
30 N dxy 21 - 22
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
HERMIT - Megabytes written: 0.179
Total CPU time used in HERMIT: 0.06 seconds
Total wall time used in HERMIT: 0.03 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:09:44 2019
Host name : nazare090.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ 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 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013936
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.004950
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008609
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008038
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008124
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008113
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.904390666420 2.05D-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 : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398
1.79821153 2.65265746 3.82193637
2 B3u -0.56260312 0.89988425 1.77939429
3 B2u -0.56260312 0.89988425 1.77939429
4 B1g 1.79821153
5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153
2.22326703 3.10151722 4.11277926
6 B2g 0.11654415 1.02792814 2.86092153
7 B3g 0.11654415 1.02792814 2.86092153
8 Au 2.22326703
E(LUMO) : 0.11654415 au (symmetry 6)
- E(HOMO) : -0.56260312 au (symmetry 3)
------------------------------------------
gap : 0.67914726 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.028 0.007
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.904390666420
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.208738492507
@ Final gradient norm: 0.000000204586
Date and time (Linux) : Wed Oct 9 09:09:44 2019
Host name : nazare090.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7071 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390
2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233
3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604
4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696
5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252
6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247
7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247
8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262
Orbital 8
1 N :s 0.2534
2 N :s 2.3307
3 N :s -0.4510
4 N :pz -0.1470
5 N :pz 0.0572
6 N :dxx -0.5201
7 N :dyy -0.5201
8 N :dzz -0.5474
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6178 -0.9982 0.3336
2 N :px -0.0043 1.0853 -0.1890
3 N :dxz -0.0439 0.0945 0.6022
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6178 -0.9982 0.3336
2 N :py -0.0043 1.0853 -0.1890
3 N :dyz -0.0439 0.0945 0.6022
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1
1 N :dxy 0.6696
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651
2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842
3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391
4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522
5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650
6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919
7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919
8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469
Orbital 8
1 N :s -0.0218
2 N :s 1.3966
3 N :s 2.3195
4 N :pz 0.4669
5 N :pz -1.1483
6 N :dxx -0.6280
7 N :dyy -0.6280
8 N :dzz -0.6985
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3
1 N :px 0.6481 -1.0669 -0.1542
2 N :px 0.2913 1.5809 -0.3258
3 N :dxz 0.0129 -0.0311 0.9888
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3
1 N :py 0.6481 -1.0669 -0.1542
2 N :py 0.2913 1.5809 -0.3258
3 N :dyz 0.0129 -0.0311 0.9888
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1
1 N :dxy 0.7517
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 09:09:44 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7235
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7216
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster MP2 energy : -109.2542608362368242
Iter. 1: Coupled cluster CC2 energy : -109.2538859370328908
Iter. 2: Coupled cluster CC2 energy : -109.2620548481495177
Iter. 3: Coupled cluster CC2 energy : -109.2633805199100578
Iter. 4: Coupled cluster CC2 energy : -109.2633779929346503
Iter. 5: Coupled cluster CC2 energy : -109.2633842528720294
Iter. 6: Coupled cluster CC2 energy : -109.2633850469711660
Iter. 7: Coupled cluster CC2 energy : -109.2633850418903450
CC2 energy converged to within 0.10D-07 is -109.263385041890
Final 2-norm of the CC vector function: 6.24830969D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total MP2 energy: -109.2542608362
Total CC2 energy: -109.2633850419
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.977
Start vector guessed from diagonal
... selected element no.576
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8907414328 24.2383073603
2 1.0279486309 27.9719051434
3 1.0296902411 28.0192967668
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.372643609065193
@@ 1 2 -108.235436410993941
@@ 1 3 -108.233694800826669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0257 %
Double Excitation Contribution : 7.9743 %
||T1||/||T2|| : 3.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.940034 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.065527 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.140730 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.140728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.191860
Printed all double excitations greater than 0.056478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7407 %
Double Excitation Contribution : 6.2593 %
||T1||/||T2|| : 3.8699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.626088 |
| 1 1 | 2 2 | 7 | | 0.523210 |
| 2 2 | 1 1 | 11 | | -0.363651 |
| 3 3 | 1 1 | 13 | | -0.363677 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.061919 |
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.055587 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.105773 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | -0.061875 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.056874 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.061922 |
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.055590 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | -0.061874 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.056876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.193640
Printed all double excitations greater than 0.050037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1590 %
Double Excitation Contribution : 8.8410 %
||T1||/||T2|| : 3.2111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | -0.374798 |
| 1 1 | 2 2 | 7 | | -0.729354 |
| 2 2 | 1 1 | 11 | | 0.338781 |
| 3 3 | 1 1 | 13 | | 0.338792 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.068514 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.117035 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.088384 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.068516 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.088384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.190954
Printed all double excitations greater than 0.059468
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.573
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8411705933 22.8894162013
2 0.9575454481 26.0561370861
3 1.0056517002 27.3651747955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.422214448559302
@@ 1 2 -108.305839593813829
@@ 1 3 -108.257733341693410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8922 %
Double Excitation Contribution (+/-): 0.6830 % / 1.4248 %
||T1||/||T2|| : 6.8148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.951542 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045648 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060020 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045648 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3434 %
Double Excitation Contribution (+/-): 0.7489 % / 0.9076 %
||T1||/||T2|| : 7.7049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.545132 |
| 1 1 | 2 2 | 7 | | 0.631553 |
| 2 2 | 1 1 | 11 | | 0.342011 |
| 3 3 | 1 1 | 13 | | 0.342011 |
| 5 5 | 2 1 | 16 | | 0.198565 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.040362 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029373 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030705 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029373 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198337
Printed all double excitations greater than 0.025741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0587 %
Double Excitation Contribution (+/-): 0.6947 % / 1.2466 %
||T1||/||T2|| : 7.1072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.768029 |
| 1 1 | 2 2 | 7 | | -0.605988 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029880 |
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029880 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029473 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034975 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029473 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034975 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039128 |
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.031185 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039128 |
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.031185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027866
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.449
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5077887924 13.8176359287
2 1.0126129089 27.5545989199
3 1.0616298494 28.8884177206
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.755596249445830
@@ 2 2 -108.250772132997497
@@ 2 3 -108.201755192495980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6588 %
Double Excitation Contribution : 9.3412 %
||T1||/||T2|| : 3.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.944801 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066577 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.183143 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.147362 |
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.079044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3281 %
Double Excitation Contribution : 7.6719 %
||T1||/||T2|| : 3.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 3 | | -0.955805 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.080843 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.101697 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.088741 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.096153 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.093099 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192175
Printed all double excitations greater than 0.055396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7092 %
Double Excitation Contribution : 2.2908 %
||T1||/||T2|| : 6.5310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.973189 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048341 |
| 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.032169 |
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030579 |
| 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.033905 |
| 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.031052 |
| 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.045126 |
| 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.038969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030271
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 5
Start vector guessed from diagonal
... selected element no.449
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4092339343 11.1358218175
2 0.9881344161 26.8885052489
3 1.0195634224 27.7437320127
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.854151107609297
@@ 2 2 -108.275250625742885
@@ 2 3 -108.243821619514875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0978 %
Double Excitation Contribution (+/-): 0.4897 % / 1.4125 %
||T1||/||T2|| : 7.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.982504 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031254 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049370 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.049231 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.065722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7205 %
Double Excitation Contribution (+/-): 0.6994 % / 1.5801 %
||T1||/||T2|| : 6.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | -0.439563 |
| 2 1 | 1 2 | 3 | | -0.859631 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.037205 |
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.031430 |
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.054374 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.042574 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.045697 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.037018 |
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040704 |
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.2654 % / 0.7633 %
||T1||/||T2|| : 9.8088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 5 | | 0.891321 |
| 2 1 | 1 2 | 3 | | -0.437327 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.028067 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.021066 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.022024 |
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no.788
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5077890770 13.8176436722
2 1.0126121483 27.5545782224
3 1.0616301678 28.8884263848
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.755595964879376
@@ 3 2 -108.250772893613004
@@ 3 3 -108.201754874094348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6587 %
Double Excitation Contribution : 9.3413 %
||T1||/||T2|| : 3.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.944801 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.079047 |
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066582 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.147359 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.183144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.190430
Printed all double excitations greater than 0.061127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3282 %
Double Excitation Contribution : 7.6718 %
||T1||/||T2|| : 3.4691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 3 | | -0.955806 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.096156 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.088752 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.101687 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.080845 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.092583 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.093097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.192175
Printed all double excitations greater than 0.055396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7093 %
Double Excitation Contribution : 2.2907 %
||T1||/||T2|| : 6.5310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.973190 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048344 |
| 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.032166 |
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030581 |
| 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.033902 |
| 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.031056 |
| 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.038967 |
| 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.045124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197696
Printed all double excitations greater than 0.030270
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 6
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 0.4092365832 11.1358938983
2 0.9881342242 26.8885000250
3 1.0195627042 27.7437124706
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.854148458686922
@@ 3 2 -108.275250817716397
@@ 3 3 -108.243822337673848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0978 %
Double Excitation Contribution (+/-): 0.4897 % / 1.4125 %
||T1||/||T2|| : 7.1813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.982505 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031257 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.065722 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049368 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.049231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7204 %
Double Excitation Contribution (+/-): 0.6995 % / 1.5801 %
||T1||/||T2|| : 6.5474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | -0.439570 |
| 3 1 | 1 2 | 3 | | -0.859628 |
+-----------------------------------------------------------------------------+
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037205 |
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.037018 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.045683 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.054383 |
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.031430 |
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039658 |
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040704 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.042580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197707
Printed all double excitations greater than 0.030196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9713 %
Double Excitation Contribution (+/-): 0.2654 % / 0.7633 %
||T1||/||T2|| : 9.8087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 6 | | 0.891320 |
| 3 1 | 1 2 | 3 | | -0.437328 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024156 |
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.022035 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.028054 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.021073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.672
Start vector guessed from diagonal
... selected element no.669
Start vector guessed from diagonal
... selected element no.603
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0473224267 28.4990929455
2 1.0521431695 28.6302720293
3 1.3546888104 36.8629577035
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.216062615160297
@@ 4 2 -108.211241872384093
@@ 4 3 -107.908696231536751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5830 %
Double Excitation Contribution : 10.4170 %
||T1||/||T2|| : 2.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.668320 |
| 3 2 | 1 1 | 3 | | -0.668334 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.114704 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075380 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.132754 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.132751 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.114702 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189297
Printed all double excitations greater than 0.064551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6633 %
Double Excitation Contribution : 9.3367 %
||T1||/||T2|| : 3.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.672486 |
| 3 2 | 1 1 | 3 | | -0.672438 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.064248 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.116677 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.068287 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.116676 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.116685 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.116685 |
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.064254 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.068294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.190435
Printed all double excitations greater than 0.061112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.7265 %
Double Excitation Contribution : 92.2735 %
||T1||/||T2|| : 0.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.152913 |
| 2 3 | 2 1 | 6 | | -0.123494 |
| 3 2 | 1 1 | 3 | | -0.152903 |
| 3 2 | 2 1 | 4 | | -0.123486 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.443036 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.513468 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.513503 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.443079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9986
Printed all single excitations greater than 0.055593
Printed all double excitations greater than 0.192118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0320377518 28.0831757829
2 1.0518389642 28.6219941805
3 1.3540944395 36.8467840489
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.231347290109767
@@ 4 2 -108.211546077738888
@@ 4 3 -107.909290602422473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.0832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7591 %
Double Excitation Contribution (+/-): 0.2367 % / 2.0042 %
||T1||/||T2|| : 6.6049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.698396 |
| 3 2 | 1 1 | 3 | | 0.698395 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.047591 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.034856 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.056478 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.056478 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.047591 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.034857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.029939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1876 %
Double Excitation Contribution (+/-): 0.2518 % / 2.5606 %
||T1||/||T2|| : 5.8785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.696235 |
| 3 2 | 1 1 | 3 | | 0.696234 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.050853 |
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.039383 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.069846 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.069846 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.050854 |
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.039383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9175 %
Double Excitation Contribution (+/-): 0.0403 % / 80.0422 %
||T1||/||T2|| : 0.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.234381 |
| 2 3 | 2 1 | 6 | | 0.211045 |
| 3 2 | 1 1 | 3 | | 0.234425 |
| 3 2 | 2 1 | 4 | | 0.211083 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.407049 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.483669 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.483582 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.406978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9990
Printed all single excitations greater than 0.089258
Printed all double excitations greater than 0.178978
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3432634584 9.3406738518
2 0.5361455824 14.5892634353
3 0.7628550449 20.7583417245
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.920121583487827
@@ 5 2 -108.727239459483599
@@ 5 3 -108.500529996946455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9868 %
Double Excitation Contribution : 2.0132 %
||T1||/||T2|| : 6.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.696401 |
| 7 3 | 1 1 | 16 | | 0.696401 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.034611 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030695 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030695 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.034611 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033072 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.035011 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033072 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6835 %
Double Excitation Contribution : 2.3165 %
||T1||/||T2|| : 6.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.304261 |
| 5 1 | 2 2 | 8 | | 0.218906 |
| 6 2 | 1 1 | 13 | | 0.639577 |
| 7 3 | 1 1 | 16 | | 0.639577 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.033948 |
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032941 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.033948 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032941 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036885 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.030440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9875 %
Double Excitation Contribution : 5.0125 %
||T1||/||T2|| : 4.3532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.931905 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057363 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.070699 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098805 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044777
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2325986104 6.3293301539
2 0.2782408124 7.5713176483
3 0.6791317558 18.4801151374
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.030786431505533
@@ 5 2 -108.985144229521580
@@ 5 3 -108.584253286049105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5670 %
Double Excitation Contribution (+/-): 0.1459 % / 0.2872 %
||T1||/||T2|| : 15.1633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697577 |
| 7 3 | 1 1 | 16 | | 0.697577 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004871 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003429 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003429 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004871 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007408 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005491 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007408 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005491 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003212 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005141 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002832 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003612 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005564 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006964 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003235 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012659 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005067 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011071 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002948 |
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002857 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004613 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002723 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003212 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003235 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008449 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011071 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010271 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005141 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012659 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005067 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002832 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003612 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005564 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006964 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011403 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002857 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002948 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002668 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004672 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004613 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002723 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004672 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.002858 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003736 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005283 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002886 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004685 |
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004685 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009198 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003602 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009198 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004097 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002953 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003292 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005850 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006121 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003017 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004833 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003008 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003124 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009299 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003967 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008887 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002675 |
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009299 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003017 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002994 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008140 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002858 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003736 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005283 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009198 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004685 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002886 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009198 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003602 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004097 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003438 |
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004685 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002953 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003292 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004833 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005850 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006121 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009299 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003017 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003967 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008887 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003008 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003124 |
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009299 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003017 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008140 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002675 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002994 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003583 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008449 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010271 |
| 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002668 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.002632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5428 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3444 %
||T1||/||T2|| : 14.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699563 |
| 7 3 | 1 1 | 16 | | 0.699563 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.004507 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003595 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003595 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004507 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007365 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005703 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007365 |
| 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.002935 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005703 |
| 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002935 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003259 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012006 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003004 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002825 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003727 |
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002783 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005729 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007055 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003005 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012874 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005172 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009257 |
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003030 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013409 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004351 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002911 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003327 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003259 |
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002783 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003005 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.010834 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009257 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006122 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012006 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012874 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005172 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003470 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003004 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002825 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003727 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005729 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007055 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013409 |
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003064 |
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003030 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003470 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004567 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004351 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002911 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003327 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004567 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.002879 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003783 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005325 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003105 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004447 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009219 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003736 |
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.003054 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004318 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003586 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002865 |
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003209 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.005853 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006249 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002870 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005011 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002796 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002982 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003436 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003901 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009014 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005480 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004076 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009944 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.002746 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003099 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003996 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003546 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003010 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002879 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003783 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005325 |
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.003054 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004447 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003105 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009219 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003736 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004318 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003586 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002865 |
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003209 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005011 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005480 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005853 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006249 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002796 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009014 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003083 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003996 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003010 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004076 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009944 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002982 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003436 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002870 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003901 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002746 |
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003099 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003546 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004706 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004750 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004583 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004835 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004706 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004750 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010834 |
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003064 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006122 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004583 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.002705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5723 %
Double Excitation Contribution (+/-): 0.4632 % / 0.9644 %
||T1||/||T2|| : 8.3093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.970385 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047269 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047269 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036117 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023897
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3013256248 8.1994873479
2 0.7776538454 21.1610375701
3 0.9738640063 26.5001876433
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.962059417122418
@@ 6 2 -108.485731196471221
@@ 6 3 -108.289521035603144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2206 %
Double Excitation Contribution : 4.7794 %
||T1||/||T2|| : 4.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.969165 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122798 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5783 %
Double Excitation Contribution : 2.4217 %
||T1||/||T2|| : 6.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.964075 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.036953 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043990 |
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.041656 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5518 %
Double Excitation Contribution : 12.4482 %
||T1||/||T2|| : 2.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.907579 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.243536 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151939 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.187138
Printed all double excitations greater than 0.070564
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550903320 6.9413610324
2 0.7252002606 19.7337029192
3 0.9436155099 25.6770841854
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.008294709885675
@@ 6 2 -108.538184781333911
@@ 6 3 -108.319769532024381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7753 %
Double Excitation Contribution (+/-): 0.3788 % / 0.8459 %
||T1||/||T2|| : 8.9808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.986558 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.037267 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048899 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.037194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.1314 % / 0.4495 %
||T1||/||T2|| : 13.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.943729 |
| 5 2 | 2 1 | 8 | | -0.227723 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.2515 % / 1.5349 %
||T1||/||T2|| : 7.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.217537 |
| 6 1 | 1 1 | 1 | | 0.946080 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.068957 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.045492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026731
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3013256248 8.1994873479
2 0.7776538454 21.1610375701
3 0.9738640063 26.5001876433
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.962059417122418
@@ 7 2 -108.485731196471221
@@ 7 3 -108.289521035603144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2206 %
Double Excitation Contribution : 4.7794 %
||T1||/||T2|| : 4.4635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.969165 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100111 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195162
Printed all double excitations greater than 0.043724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5783 %
Double Excitation Contribution : 2.4217 %
||T1||/||T2|| : 6.3477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.964075 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.036953 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043990 |
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.041656 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.033069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5518 %
Double Excitation Contribution : 12.4482 %
||T1||/||T2|| : 2.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.907579 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151939 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.243536 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.187138
Printed all double excitations greater than 0.070564
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 4
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 1
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2550903320 6.9413610324
2 0.7252002606 19.7337029192
3 0.9436155099 25.6770841854
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.008294709885675
@@ 7 2 -108.538184781333896
@@ 7 3 -108.319769532024381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7753 %
Double Excitation Contribution (+/-): 0.3788 % / 0.8459 %
||T1||/||T2|| : 8.9808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.986558 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.037194 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048899 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.037267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4191 %
Double Excitation Contribution (+/-): 0.1314 % / 0.4495 %
||T1||/||T2|| : 13.0826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.943729 |
| 5 3 | 2 1 | 9 | | -0.227723 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.015243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2137 %
Double Excitation Contribution (+/-): 0.2515 % / 1.5349 %
||T1||/||T2|| : 7.4149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.217537 |
| 7 1 | 1 1 | 1 | | 0.946080 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.068957 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.045492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198206
Printed all double excitations greater than 0.026731
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3198257274 8.7029007472
2 0.3432630572 9.3406629356
3 1.1917698641 32.4297076628
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.943559314539286
@@ 8 2 -108.920121984653790
@@ 8 3 -108.071615177756968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4168 %
Double Excitation Contribution : 1.5832 %
||T1||/||T2|| : 7.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.697080 |
| 7 2 | 1 1 | 3 | | 0.697083 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008984 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008984 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005295 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005295 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007192 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007192 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005983 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005982 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014681 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011534 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014681 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011534 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009562 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023078 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017205 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021332 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020753 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009743 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014418 |
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005656 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013930 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006187 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006186 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014418 |
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005656 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009561 |
| 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005208 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021330 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020753 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023080 |
| 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005208 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017205 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009745 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013930 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009174 |
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.005268 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009174 |
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.005268 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005849 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007748 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011016 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019304 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005732 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009605 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019303 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009059 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005275 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009606 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005915 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005611 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006164 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006015 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010960 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010960 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005611 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019141 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019141 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006164 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007290 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006015 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005849 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007748 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011016 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005732 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009606 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009605 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019304 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019304 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009056 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005275 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005914 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005611 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006164 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006015 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010960 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010960 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005611 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019140 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006164 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006015 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019140 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007289 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006178 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006148 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016814 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009744 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014344 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008929 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005869 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006774 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009562 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010204 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007542 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016326 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006656 |
| 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005273 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005858 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009561 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006179 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009744 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006656 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007541 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010204 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006149 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014344 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005869 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006774 |
| 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005272 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016814 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016326 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005858 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.005033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9868 %
Double Excitation Contribution : 2.0132 %
||T1||/||T2|| : 6.9766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.696389 |
| 7 2 | 1 1 | 3 | | 0.696413 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033076 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035009 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033077 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4801 %
Double Excitation Contribution : 6.5199 %
||T1||/||T2|| : 3.7865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.680039 |
| 7 2 | 2 1 | 4 | | 0.680115 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.078669 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.093181 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.093186 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.078663 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.051526 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.061512 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.061511 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.051526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193370
Printed all double excitations greater than 0.051068
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 6
Start vector guessed from diagonal
... selected element no. 3
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2782406426 7.5713130297
2 0.3159572264 8.5976334818
3 1.1801362031 32.1131396415
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.985144399251737
@@ 8 2 -108.947427815480324
@@ 8 3 -108.083248838831963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5428 %
Double Excitation Contribution (+/-): 0.1128 % / 0.3444 %
||T1||/||T2|| : 14.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699558 |
| 7 2 | 1 1 | 3 | | 0.699568 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004507 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004507 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003595 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003595 |
| 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002935 |
| 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002936 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007365 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005703 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007364 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005704 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002784 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.010183 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007867 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011949 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009311 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005237 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007070 |
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.002987 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003064 |
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.002986 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005236 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002784 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010833 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011949 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006122 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009310 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.010182 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007868 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007071 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004567 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004567 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.002879 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003783 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005325 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009220 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003105 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003054 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003736 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004318 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003586 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004447 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002866 |
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003209 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005853 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006250 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003084 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003997 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003010 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.002746 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005012 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005480 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002796 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.002982 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003435 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004584 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004075 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009943 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009015 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002870 |
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003098 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003547 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003901 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.002879 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003783 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005325 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003105 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004447 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003054 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003737 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009220 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004315 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003586 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002866 |
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003209 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005011 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005853 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006250 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002796 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002870 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003902 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005479 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004076 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009944 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.002982 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003436 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009015 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003084 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003010 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003997 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004583 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.002746 |
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003099 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003546 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003005 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003003 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008295 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003259 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004835 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005729 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007054 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004350 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.002911 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003328 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004706 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004751 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003113 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003572 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002825 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003727 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006215 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003262 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003259 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002924 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004705 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004750 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003006 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004835 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010835 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006122 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003263 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003114 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002825 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003726 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003572 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003004 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005729 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007054 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.002911 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003327 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008294 |
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003064 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006215 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002924 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199542
Printed all double excitations greater than 0.002705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3770 %
Double Excitation Contribution (+/-): 0.1386 % / 0.4844 %
||T1||/||T2|| : 12.6294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.700416 |
| 7 2 | 1 1 | 3 | | -0.700399 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016160 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.017419 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016159 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.017419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4147 %
Double Excitation Contribution (+/-): 0.2591 % / 1.3262 %
||T1||/||T2|| : 7.8790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 7 | | 0.695838 |
| 7 2 | 2 1 | 4 | | 0.695843 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.033884 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.041164 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.041166 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.033883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025182
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2633850418903450
Iter. 1: Coupled cluster CCSD energy : -109.2263800130175326
Iter. 2: Coupled cluster CCSD energy : -109.2396342662553650
Iter. 3: Coupled cluster CCSD energy : -109.2431086327653134
Iter. 4: Coupled cluster CCSD energy : -109.2445483969615196
Iter. 5: Coupled cluster CCSD energy : -109.2447521318989772
Iter. 6: Coupled cluster CCSD energy : -109.2447774512881722
Iter. 7: Coupled cluster CCSD energy : -109.2447844524331941
Iter. 8: Coupled cluster CCSD energy : -109.2447843425318723
Iter. 9: Coupled cluster CCSD energy : -109.2447842402256839
Iter. 10: Coupled cluster CCSD energy : -109.2447841720763932
Iter. 11: Coupled cluster CCSD energy : -109.2447841921303535
Iter. 12: Coupled cluster CCSD energy : -109.2447842010494412
CCSD energy converged to within 0.10D-07 is -109.244784201049
Final 2-norm of the CC vector function: 1.29081789D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2633850419
Total CCSD energy: -109.2447842010
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5779544040 15.7269393441
2 0.6469643725 17.6047961105
3 0.7089425206 19.2913073121
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.666829797013506
@@ 1 2 -108.597819828539883
@@ 1 3 -108.535841680401944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6760 %
Double Excitation Contribution : 99.3240 %
||T1||/||T2|| : 0.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | 0.047579 |
| 2 2 | 2 1 | 12 | | -0.019246 |
| 3 3 | 1 1 | 13 | | 0.047580 |
| 3 3 | 2 1 | 14 | | -0.019246 |
| 5 5 | 1 1 | 15 | | -0.034482 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.381298 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.381297 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.016443
Printed all double excitations greater than 0.199323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.282817 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.565620 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282796 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282818 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.565621 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4984 %
Double Excitation Contribution : 99.5016 %
||T1||/||T2|| : 0.0708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.055165 |
| 2 2 | 1 1 | 11 | | -0.024261 |
| 3 3 | 1 1 | 13 | | 0.024268 |
| 5 5 | 4 1 | 18 | | 0.024242 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.209956 |
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.209967 |
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.642218 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.642248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.014120
Printed all double excitations greater than 0.199501
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7785181386 21.1845561825
2 0.8344700625 22.7070854818
3 0.9577704837 26.0622606167
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.466266062498065
@@ 1 2 -108.410314138571863
@@ 1 3 -108.287013717358221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.7631 %
Double Excitation Contribution (+/-): 79.5579 % / 4.6790 %
||T1||/||T2|| : 0.4326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.255447 |
| 3 3 | 1 1 | 13 | | -0.255447 |
| 5 5 | 1 1 | 15 | | -0.122000 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.869476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.079406
Printed all double excitations greater than 0.183561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2232 %
Double Excitation Contribution (+/-): 0.5109 % / 3.2659 %
||T1||/||T2|| : 5.0475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.937266 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.070833 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.070833 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.045473 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.077445 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.077445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0626 %
Double Excitation Contribution (+/-): 0.4597 % / 1.4777 %
||T1||/||T2|| : 7.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.558208 |
| 1 1 | 2 2 | 7 | | 0.576657 |
| 2 2 | 1 1 | 11 | | 0.360945 |
| 3 3 | 1 1 | 13 | | 0.360945 |
| 5 5 | 2 1 | 16 | | 0.253811 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.048176 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.048176 |
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.030226 |
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.030226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198053
Printed all double excitations greater than 0.027838
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.4800000315 13.0614652784
2 0.6912360823 18.8094906149
3 0.7467177202 20.3192227820
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.764784169532462
@@ 2 2 -108.553548118762748
@@ 2 3 -108.498066480802848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8083 %
Double Excitation Contribution : 24.1917 %
||T1||/||T2|| : 1.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.863312 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.366521 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.169297 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.195059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.174136
Printed all double excitations greater than 0.098370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1372 %
Double Excitation Contribution : 83.8628 %
||T1||/||T2|| : 0.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.394298 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.515358 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.241242 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.673214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.080342
Printed all double excitations greater than 0.183153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5002 %
Double Excitation Contribution : 97.4998 %
||T1||/||T2|| : 0.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 6 | | 0.031634 |
| 2 1 | 1 2 | 3 | | 0.058672 |
| 6 5 | 1 1 | 11 | | -0.137678 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.463507 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.213499 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.811006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.031624
Printed all double excitations greater than 0.197484
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4008105928 10.9066110349
2 0.6040679892 16.4375261444
3 0.6698040479 18.2262952926
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.843973608294078
@@ 2 2 -108.640716211800651
@@ 2 3 -108.574980153157981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3241 %
Double Excitation Contribution (+/-): 0.2064 % / 2.4695 %
||T1||/||T2|| : 6.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.977995 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049708 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098585 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.057010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8191 %
Double Excitation Contribution (+/-): 16.1923 % / 81.9886 %
||T1||/||T2|| : 0.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.029288 |
| 2 1 | 1 2 | 3 | | 0.106293 |
| 2 1 | 2 2 | 4 | | -0.036733 |
| 4 3 | 1 1 | 10 | | 0.029288 |
| 6 5 | 1 1 | 11 | | 0.055247 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592783 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.392336 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.648271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.026975
Printed all double excitations greater than 0.198173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7269 %
Double Excitation Contribution (+/-): 38.7935 % / 55.4796 %
||T1||/||T2|| : 0.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.235179 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.608537 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.556951 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.460805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.047862
Printed all double excitations greater than 0.194189
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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 0.4800000319 13.0614652897
2 0.6912360848 18.8094906846
3 0.7467177660 20.3192240268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.764784169118315
@@ 3 2 -108.553548116201128
@@ 3 3 -108.498066435058789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8083 %
Double Excitation Contribution : 24.1917 %
||T1||/||T2|| : 1.7702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.863312 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169297 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.366521 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.195059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.174136
Printed all double excitations greater than 0.098370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1372 %
Double Excitation Contribution : 83.8628 %
||T1||/||T2|| : 0.4387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.394298 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.515413 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.673158 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.241297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.080342
Printed all double excitations greater than 0.183153
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5002 %
Double Excitation Contribution : 97.4998 %
||T1||/||T2|| : 0.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 7 | | 0.031631 |
| 3 1 | 1 2 | 3 | | 0.058672 |
| 7 5 | 1 1 | 11 | | -0.137681 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.213046 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463058 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.811456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.031624
Printed all double excitations greater than 0.197484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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 0.4008105912 10.9066109928
2 0.6040679889 16.4375261362
3 0.6698040477 18.2262952865
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.843973609841584
@@ 3 2 -108.640716212101054
@@ 3 3 -108.574980153381418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3241 %
Double Excitation Contribution (+/-): 0.2064 % / 2.4695 %
||T1||/||T2|| : 6.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.977995 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098585 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049708 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.057010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197306
Printed all double excitations greater than 0.032716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8191 %
Double Excitation Contribution (+/-): 16.1923 % / 81.9886 %
||T1||/||T2|| : 0.1361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.029289 |
| 3 1 | 1 2 | 3 | | 0.106293 |
| 3 1 | 2 2 | 4 | | -0.036733 |
| 4 2 | 1 1 | 5 | | 0.029287 |
| 7 5 | 1 1 | 11 | | 0.055247 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.592794 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.392336 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.648260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.026975
Printed all double excitations greater than 0.198173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.7269 %
Double Excitation Contribution (+/-): 38.7935 % / 55.4796 %
||T1||/||T2|| : 0.2465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.235179 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.556941 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.608537 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.460815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.047862
Printed all double excitations greater than 0.194189
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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
3 1.04962507D+00 1.78030926D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.74307162
2 0.78293508
3 1.04962507
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00178031
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6469641354 17.6047896575
2 0.7089429413 19.2913187578
3 0.7278976191 19.8071017800
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.597820065684203
@@ 4 2 -108.535841259780895
@@ 4 3 -108.516886581907968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492216 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492222 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492223 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2576 %
Double Excitation Contribution : 99.7424 %
||T1||/||T2|| : 0.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.017437 |
| 3 2 | 1 1 | 3 | | -0.017437 |
| 4 1 | 1 2 | 2 | | -0.039662 |
| 8 5 | 1 1 | 7 | | 0.017426 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301879 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.923425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.010150
Printed all double excitations greater than 0.199742
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1382 %
Double Excitation Contribution : 99.8618 %
||T1||/||T2|| : 0.0372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.024651 |
| 2 3 | 2 1 | 6 | | -0.008878 |
| 3 2 | 1 1 | 3 | | 0.024651 |
| 3 2 | 2 1 | 4 | | -0.008878 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451403 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.528400 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.528400 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.451403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.007435
Printed all double excitations greater than 0.199862
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5777555515 15.7215282904
2 0.6367589816 17.3270932977
3 0.6821890876 18.5633093673
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.667028649582988
@@ 4 2 -108.608025219439071
@@ 4 3 -108.562595113420372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2094 %
Double Excitation Contribution (+/-): 0.0515 % / 99.7391 %
||T1||/||T2|| : 0.0458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.031079 |
| 3 2 | 1 1 | 3 | | 0.031079 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.481376 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498101 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498101 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.481376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.009152
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7740 %
Double Excitation Contribution (+/-): 0.1329 % / 99.0931 %
||T1||/||T2|| : 0.0883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.059085 |
| 2 3 | 2 1 | 6 | | 0.019464 |
| 3 2 | 1 1 | 3 | | 0.059085 |
| 3 2 | 2 1 | 4 | | -0.019464 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.467651 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.507525 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.507525 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.017595
Printed all double excitations greater than 0.199225
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0455 %
Double Excitation Contribution (+/-): 0.5830 % / 99.3715 %
||T1||/||T2|| : 0.0213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.013539 |
| 2 3 | 2 1 | 6 | | 0.006634 |
| 3 2 | 1 1 | 3 | | 0.013539 |
| 3 2 | 2 1 | 4 | | -0.006634 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.311446 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.925669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.004264
Printed all double excitations greater than 0.199955
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
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 0.3234420415 8.8013056604
2 0.5373949553 14.6232606012
3 0.7699775405 20.9521546870
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.921342159568766
@@ 5 2 -108.707389245749454
@@ 5 3 -108.474806660570280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5413 %
Double Excitation Contribution : 3.4587 %
||T1||/||T2|| : 5.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.690769 |
| 7 3 | 1 1 | 16 | | 0.690769 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039990 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041099 |
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039356 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.041099 |
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039356 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039990 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.057896 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050540 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057896 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9691 %
Double Excitation Contribution : 3.0309 %
||T1||/||T2|| : 5.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.325421 |
| 5 1 | 2 2 | 8 | | 0.236168 |
| 6 2 | 1 1 | 13 | | 0.627476 |
| 7 3 | 1 1 | 16 | | 0.627476 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053647 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196946
Printed all double excitations greater than 0.034819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3425 %
Double Excitation Contribution : 6.6575 %
||T1||/||T2|| : 3.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.913962 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.068813 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068505 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090650 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090650 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075320 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056556 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075320 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.193228
Printed all double excitations greater than 0.051604
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
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 0.2042812429 5.5587753865
2 0.2587818723 7.0418129529
3 0.6699098280 18.2291737155
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.040502958185726
@@ 5 2 -108.986002328779605
@@ 5 3 -108.574874373057455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5057 %
Double Excitation Contribution (+/-): 0.1377 % / 0.3565 %
||T1||/||T2|| : 14.1886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697125 |
| 7 3 | 1 1 | 16 | | 0.697125 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014092 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4573 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4620 %
||T1||/||T2|| : 13.5375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699029 |
| 7 3 | 1 1 | 16 | | 0.699029 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005241 |
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | -0.002958 |
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002958 |
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003990 |
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003990 |
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005241 |
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007534 |
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005516 |
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007534 |
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005516 |
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003730 |
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013477 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003114 |
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003731 |
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.004190 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005951 |
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008122 |
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003435 |
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.007727 |
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.012836 |
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014579 |
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005004 |
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003668 |
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003830 |
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003730 |
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003435 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004940 |
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.012836 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003304 |
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013477 |
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.007727 |
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003467 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003114 |
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003731 |
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004190 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005951 |
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008122 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014579 |
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003467 |
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005130 |
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005004 |
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003668 |
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003830 |
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005130 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003324 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004404 |
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.006221 |
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.004169 |
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006103 |
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003308 |
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011168 |
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.004416 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004918 |
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003806 |
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003762 |
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.005013 |
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003569 |
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.004652 |
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005637 |
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003256 |
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.004694 |
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003327 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003095 |
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003825 |
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003864 |
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011217 |
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.006577 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014726 |
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003898 |
| 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003362 |
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003563 |
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004155 |
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004608 |
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003167 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003324 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004404 |
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006221 |
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.005013 |
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006103 |
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003308 |
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.004169 |
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011168 |
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004416 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004918 |
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003806 |
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003762 |
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003569 |
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004694 |
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.006577 |
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004652 |
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005637 |
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003327 |
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011217 |
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003563 |
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004155 |
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003167 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014726 |
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.003898 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003095 |
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003825 |
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003256 |
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003864 |
| 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003362 |
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004608 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004901 |
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006289 |
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003480 |
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004667 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004552 |
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006933 |
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003336 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004901 |
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006289 |
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003480 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004940 |
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004667 |
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003304 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004552 |
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006933 |
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.002947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4680 %
Double Excitation Contribution (+/-): 0.2426 % / 2.2894 %
||T1||/||T2|| : 6.2043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.958496 |
| 5 1 | 2 2 | 8 | | -0.203594 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.072755 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.072755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197452
Printed all double excitations greater than 0.031825
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.2980806901 8.1111881838
2 0.7490028131 20.3814033223
3 0.8183485722 22.2683974164
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.946703510953853
@@ 6 2 -108.495781387923856
@@ 6 3 -108.426435628826368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1353 %
Double Excitation Contribution : 5.8647 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.963362 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151956 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.092529 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8856 %
Double Excitation Contribution : 10.1144 %
||T1||/||T2|| : 2.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.900197 |
| 6 1 | 1 1 | 1 | | 0.215406 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.216320 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.099907 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.088368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7936 %
Double Excitation Contribution : 55.2064 %
||T1||/||T2|| : 0.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.314823 |
| 6 1 | 1 1 | 1 | | 0.566255 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524626 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.184163 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.435713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.133856
Printed all double excitations greater than 0.148602
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.2486293309 6.7655482502
2 0.7013350498 19.0842975007
3 0.7779898551 21.1701808582
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.996154870104661
@@ 6 2 -108.543449151223754
@@ 6 3 -108.466794345965042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2267 % / 1.0121 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985801 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034059 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054603 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028595 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4263 %
Double Excitation Contribution (+/-): 0.1427 % / 1.4310 %
||T1||/||T2|| : 7.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.936390 |
| 5 2 | 2 1 | 8 | | -0.238544 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.066586 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.056575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1446 %
Double Excitation Contribution (+/-): 10.2627 % / 61.5928 %
||T1||/||T2|| : 0.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | 0.509069 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.450206 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.310300 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.106103
Printed all double excitations greater than 0.169535
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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 0.2980806901 8.1111881838
2 0.7490028131 20.3814033223
3 0.8183485722 22.2683974164
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.946703510953853
@@ 7 2 -108.495781387923856
@@ 7 3 -108.426435628826368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1353 %
Double Excitation Contribution : 5.8647 %
||T1||/||T2|| : 4.0064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.963362 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.092529 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151956 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.194047
Printed all double excitations greater than 0.048434
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8856 %
Double Excitation Contribution : 10.1144 %
||T1||/||T2|| : 2.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.900197 |
| 7 1 | 1 1 | 1 | | 0.215406 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.216320 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.088368 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.099907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.189616
Printed all double excitations greater than 0.063606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.7936 %
Double Excitation Contribution : 55.2064 %
||T1||/||T2|| : 0.9008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.314823 |
| 7 1 | 1 1 | 1 | | 0.566255 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.184163 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524626 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.435713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.133856
Printed all double excitations greater than 0.148602
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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 0.2486293309 6.7655482502
2 0.7013350498 19.0842975007
3 0.7779898551 21.1701808582
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.996154870104647
@@ 7 2 -108.543449151223768
@@ 7 3 -108.466794345965042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2267 % / 1.0121 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985801 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028595 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054603 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034059 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4263 %
Double Excitation Contribution (+/-): 0.1427 % / 1.4310 %
||T1||/||T2|| : 7.9086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.936390 |
| 5 3 | 2 1 | 9 | | -0.238544 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.066586 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.056575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.1446 %
Double Excitation Contribution (+/-): 10.2627 % / 61.5928 %
||T1||/||T2|| : 0.6258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | 0.509069 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.310300 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.450206 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.106103
Printed all double excitations greater than 0.169535
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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 0.3052705284 8.3068336367
2 0.3234416132 8.8012940051
3 0.9828615195 26.7450224315
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.939513672634135
@@ 8 2 -108.921342587893093
@@ 8 3 -108.261922681579790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8259 %
Double Excitation Contribution : 2.1741 %
||T1||/||T2|| : 6.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.694667 |
| 7 2 | 1 1 | 3 | | 0.694668 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009700 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009700 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007497 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007497 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014300 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010633 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014300 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010633 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012202 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007060 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025321 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015961 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022625 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021023 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013986 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016392 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015230 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016392 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012202 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007060 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022625 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021023 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025321 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015961 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013986 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015230 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009836 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009836 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006415 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009070 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012178 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021790 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007704 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012443 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021790 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009287 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007631 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012443 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007470 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006410 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006803 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006848 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006214 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013255 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013255 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006803 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023006 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023006 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006848 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009709 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006214 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006415 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009070 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012178 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007704 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012443 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012443 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021790 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021790 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009287 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007631 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007470 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006410 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006803 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006848 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006214 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013255 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013255 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006803 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023006 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006848 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006214 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023006 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009709 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007117 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006622 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006883 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020594 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007060 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013986 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015999 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010068 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006921 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007580 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012202 |
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009558 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018027 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012254 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008259 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012965 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012202 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007117 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007060 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013986 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012254 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012965 |
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009558 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008259 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018027 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006622 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006883 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015999 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006921 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007580 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020595 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.197814
Printed all double excitations greater than 0.005898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5412 %
Double Excitation Contribution : 3.4588 %
||T1||/||T2|| : 5.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690765 |
| 7 2 | 1 1 | 3 | | 0.690774 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.057912 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050538 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.057913 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196511
Printed all double excitations greater than 0.037196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0372 %
Double Excitation Contribution : 99.9628 %
||T1||/||T2|| : 0.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.012873 |
| 6 3 | 2 1 | 7 | | 0.004411 |
| 7 2 | 1 1 | 3 | | 0.012873 |
| 7 2 | 2 1 | 4 | | -0.004409 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684306 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.003856
Printed all double excitations greater than 0.199963
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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 0.2587786143 7.0417242994
2 0.2936171639 7.9897294577
3 0.8005430017 21.7838831962
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.986005586734564
@@ 8 2 -108.951167037144188
@@ 8 3 -108.444241199334996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4572 %
Double Excitation Contribution (+/-): 0.0807 % / 0.4621 %
||T1||/||T2|| : 13.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699028 |
| 7 2 | 1 1 | 3 | | 0.699029 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005239 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005240 |
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002957 |
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002957 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003990 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003990 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007533 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005517 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007533 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005517 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008140 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006776 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012428 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008449 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004731 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007884 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004731 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004942 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012427 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003304 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008449 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008140 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006776 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007884 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003324 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004404 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006223 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011169 |
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.005017 |
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003308 |
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.004170 |
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004416 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004915 |
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003806 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003764 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006102 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003570 |
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004651 |
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005638 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003563 |
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004154 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003166 |
| 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003363 |
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004695 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006578 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003327 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003097 |
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003823 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004551 |
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014727 |
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.003899 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011217 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003256 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004607 |
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003863 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003324 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004404 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006223 |
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.004169 |
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003308 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006102 |
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004416 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011169 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004915 |
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003806 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003764 |
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.005017 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003570 |
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004694 |
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004652 |
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005638 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003327 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003256 |
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003863 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006578 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014728 |
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.003899 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003097 |
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003823 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011217 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003563 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003166 |
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004154 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004551 |
| 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003362 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004607 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003435 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003112 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003733 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.010033 |
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003728 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003481 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006934 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005952 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008124 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005004 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003669 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003831 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004902 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006290 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006108 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005072 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004191 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006513 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005628 |
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003728 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002986 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004902 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006290 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003435 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003481 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006934 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004942 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005072 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003304 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005628 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004191 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006108 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003111 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003732 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005952 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008124 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003669 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003831 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.010033 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006513 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002986 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199456
Printed all double excitations greater than 0.002947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0641 %
Double Excitation Contribution (+/-): 0.1013 % / 0.8346 %
||T1||/||T2|| : 10.2882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.698924 |
| 7 2 | 1 1 | 3 | | -0.698927 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.029044 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.025464 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.029044 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.025464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4176 %
Double Excitation Contribution (+/-): 0.3371 % / 98.2453 %
||T1||/||T2|| : 0.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.059557 |
| 8 1 | 1 2 | 2 | | -0.102655 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690900 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.023812
Printed all double excitations greater than 0.198577
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 20
Number of t2 amplitudes : 981
Total number of amplitudes in ccsd : 1001
Iter. 1: Coupled cluster RSTAR energy : -109.2447842010494412
Iter. 1: Coupled cluster CC3 energy : -109.2643744064999396
Iter. 2: Coupled cluster CC3 energy : -109.2615035764377183
Iter. 3: Coupled cluster CC3 energy : -109.2621969244123079
Iter. 4: Coupled cluster CC3 energy : -109.2622608171637495
Iter. 5: Coupled cluster CC3 energy : -109.2622818366438935
Iter. 6: Coupled cluster CC3 energy : -109.2622935011890775
Iter. 7: Coupled cluster CC3 energy : -109.2622971802509113
Iter. 8: Coupled cluster CC3 energy : -109.2622980516409967
Iter. 9: Coupled cluster CC3 energy : -109.2622980815918936
Iter. 10: Coupled cluster CC3 energy : -109.2622980883141395
CC3 energy converged to within 0.10D-07 is -109.262298088314
Final 2-norm of the CC vector function: 3.60948369D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2447842010
Total CC3 energy: -109.2622980883
+--------------------------------------------+
! 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: 1001
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.708943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5092756442 13.8580952232
2 0.5865240360 15.9601308907
3 0.6118738903 16.6499355157
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.753022444108936
@@ 1 2 -108.675774052361959
@@ 1 3 -108.650424198060449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4731 %
Double Excitation Contribution : 99.5269 %
||T1||/||T2|| : 0.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.015650 |
| 2 2 | 1 1 | 11 | | 0.040888 |
| 2 2 | 2 1 | 12 | | -0.017138 |
| 3 3 | 1 1 | 13 | | 0.040888 |
| 3 3 | 2 1 | 14 | | -0.017138 |
| 5 5 | 1 1 | 15 | | -0.022737 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376378 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376378 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013756
Printed all double excitations greater than 0.199526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283026 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566051 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283024 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283022 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566050 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2801 %
Double Excitation Contribution : 99.7199 %
||T1||/||T2|| : 0.0530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.046069 |
| 2 2 | 1 1 | 11 | | -0.012240 |
| 3 3 | 1 1 | 13 | | 0.012240 |
| 5 5 | 4 1 | 18 | | 0.017052 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644831 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.010585
Printed all double excitations greater than 0.199720
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511535 13.919586
2 0.588521 16.014463
3 0.615557 16.750160
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511456 13.917438
2 0.588448 16.012473
3 0.615421 16.746468
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511459 13.917517
2 0.588450 16.012547
3 0.615426 16.746599
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.646871889206807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4784 %
Double Excitation Contribution : 99.5216 %
||T1||/||T2|| : 0.0693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.015672 |
| 2 2 | 1 1 | 11 | | 0.041088 |
| 2 2 | 2 1 | 12 | | -0.017199 |
| 3 3 | 1 1 | 13 | | 0.041088 |
| 3 3 | 2 1 | 14 | | -0.017199 |
| 5 5 | 1 1 | 15 | | -0.023099 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376426 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376426 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013833
Printed all double excitations greater than 0.199521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283007 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566030 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283005 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283010 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566041 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2856 %
Double Excitation Contribution : 99.7144 %
||T1||/||T2|| : 0.0535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 8 | | 0.046346 |
| 2 2 | 1 1 | 11 | | -0.012553 |
| 3 3 | 1 1 | 13 | | 0.012553 |
| 5 5 | 4 1 | 18 | | 0.017434 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644893 |
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.010689
Printed all double excitations greater than 0.199714
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512058 13.933805
2 0.588987 16.027158
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512047 13.933497
2 0.588977 16.026872
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.673321364606736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4793 %
Double Excitation Contribution : 99.5207 %
||T1||/||T2|| : 0.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.015673 |
| 2 2 | 1 1 | 11 | | 0.041129 |
| 2 2 | 2 1 | 12 | | -0.017216 |
| 3 3 | 1 1 | 13 | | 0.041129 |
| 3 3 | 2 1 | 14 | | -0.017216 |
| 5 5 | 1 1 | 15 | | -0.023132 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376437 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376437 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.013847
Printed all double excitations greater than 0.199520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283008 |
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566021 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283007 |
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283008 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566025 |
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513721 13.979048
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513687 13.978128
Converged root to diff. 0.000034 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.748611323625681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4835 %
Double Excitation Contribution : 99.5165 %
||T1||/||T2|| : 0.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 7 | | -0.015675 |
| 2 2 | 1 1 | 11 | | 0.041278 |
| 2 2 | 2 1 | 12 | | -0.017260 |
| 3 3 | 1 1 | 13 | | 0.041278 |
| 3 3 | 2 1 | 14 | | -0.017260 |
| 5 5 | 1 1 | 15 | | -0.023449 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376461 |
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376461 |
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.013907
Printed all double excitations greater than 0.199516
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1982
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= 0.957770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6876699586 18.7124514531
2 0.8255445573 22.4642101311
3 0.9474850452 25.7823795984
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.574628129716231
@@ 1 2 -108.436753531015910
@@ 1 3 -108.314813043104806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2079 %
Double Excitation Contribution (+/-): 90.6010 % / 5.1911 %
||T1||/||T2|| : 0.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.123886 |
| 2 2 | 2 1 | 12 | | 0.056800 |
| 3 3 | 1 1 | 13 | | -0.123886 |
| 3 3 | 2 1 | 14 | | 0.056800 |
| 5 5 | 1 1 | 15 | | -0.066308 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.041027
Printed all double excitations greater than 0.195747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8366 %
Double Excitation Contribution (+/-): 0.4142 % / 6.7492 %
||T1||/||T2|| : 3.6000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.920207 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098226 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098226 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130833 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.192704
Printed all double excitations greater than 0.053529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1809 %
Double Excitation Contribution (+/-): 1.3566 % / 6.4625 %
||T1||/||T2|| : 3.4335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.509633 |
| 1 1 | 2 2 | 7 | | 0.600797 |
| 2 2 | 1 1 | 11 | | 0.325620 |
| 3 3 | 1 1 | 13 | | 0.325620 |
| 5 5 | 2 1 | 16 | | 0.268017 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.062629 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.127301 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.062629 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.127301 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095135 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.192022
Printed all double excitations greater than 0.055925
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= 0.947485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.688046 18.722680
2 0.825593 22.465523
3 0.947578 25.784909
Converged root to diff. -0.000093 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.314720088659314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2328 %
Double Excitation Contribution (+/-): 90.5776 % / 5.1896 %
||T1||/||T2|| : 0.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.124350 |
| 2 2 | 2 1 | 12 | | 0.056858 |
| 3 3 | 1 1 | 13 | | -0.124350 |
| 3 3 | 2 1 | 14 | | 0.056858 |
| 5 5 | 1 1 | 15 | | -0.066337 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.041147
Printed all double excitations greater than 0.195721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8587 %
Double Excitation Contribution (+/-): 0.4136 % / 6.7277 %
||T1||/||T2|| : 3.6060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.920331 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098102 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098102 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130549 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192726
Printed all double excitations greater than 0.053446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3234 %
Double Excitation Contribution (+/-): 1.3354 % / 6.3412 %
||T1||/||T2|| : 3.4679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 6 | | 0.509816 |
| 1 1 | 2 2 | 7 | | 0.601208 |
| 2 2 | 1 1 | 11 | | 0.326424 |
| 3 3 | 1 1 | 13 | | 0.326425 |
| 5 5 | 2 1 | 16 | | 0.267796 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.061874 |
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.126270 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.061874 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.126270 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093497 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055413
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= 0.825593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692279 18.837880
2 0.826154 22.480781
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= 0.826154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692263 18.837428
2 0.826155 22.480820
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.436143112329262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5342 %
Double Excitation Contribution (+/-): 90.2987 % / 5.1671 %
||T1||/||T2|| : 0.2179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.129888 |
| 2 2 | 2 1 | 12 | | 0.057467 |
| 3 3 | 1 1 | 13 | | -0.129888 |
| 3 3 | 2 1 | 14 | | 0.057467 |
| 5 5 | 1 1 | 15 | | -0.066631 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.925882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.042588
Printed all double excitations greater than 0.195413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1217 %
Double Excitation Contribution (+/-): 0.4117 % / 6.4667 %
||T1||/||T2|| : 3.6795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 15 | | 0.921648 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.096465 |
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.096465 |
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.127115 |
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.127115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192999
Printed all double excitations greater than 0.052453
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696500 18.952724
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696374 18.949313
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696378 18.949404
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.565920273209883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8413 %
Double Excitation Contribution (+/-): 90.0127 % / 5.1460 %
||T1||/||T2|| : 0.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 11 | | -0.135290 |
| 2 2 | 2 1 | 12 | | 0.058048 |
| 3 3 | 1 1 | 13 | | -0.135290 |
| 3 3 | 2 1 | 14 | | 0.058048 |
| 5 5 | 1 1 | 15 | | -0.067011 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.044006
Printed all double excitations greater than 0.195099
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.746718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4574767579 12.4485758256
2 0.6035592177 16.4236817668
3 0.6088841264 16.5685799038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.804821330440191
@@ 2 2 -108.658738870594718
@@ 2 3 -108.653413961879849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4630 %
Double Excitation Contribution : 42.5370 %
||T1||/||T2|| : 1.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.750709 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493330 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216134 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.302501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.151609
Printed all double excitations greater than 0.130441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution : 99.9473 %
||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 | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.016241 |
| 4 3 | 1 1 | 10 | | -0.016233 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491988 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492041 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491994 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004593
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6443 %
Double Excitation Contribution : 68.3557 %
||T1||/||T2|| : 0.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.557098 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.329268 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.317933 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.112507
Printed all double excitations greater than 0.165355
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459215 12.495873
2 0.607931 16.542647
3 0.612816 16.675577
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459165 12.494526
2 0.607812 16.539404
3 0.612720 16.672954
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.649578277592170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7104 %
Double Excitation Contribution : 41.2896 %
||T1||/||T2|| : 1.1924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.758909 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485819 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213331 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153245
Printed all double excitations greater than 0.128514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.016366 |
| 4 3 | 1 1 | 10 | | -0.016365 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004629
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5416 %
Double Excitation Contribution : 69.4584 %
||T1||/||T2|| : 0.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.547234 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.344826 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.313022 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.110529
Printed all double excitations greater than 0.166683
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459223 12.496100
2 0.607964 16.543530
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459221 12.496050
2 0.607959 16.543405
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.654339106149806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7420 %
Double Excitation Contribution : 41.2580 %
||T1||/||T2|| : 1.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.759116 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485640 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213245 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153287
Printed all double excitations greater than 0.128465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.016366 |
| 4 3 | 1 1 | 10 | | -0.016365 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 |
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004629
Printed all double excitations greater than 0.199946
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460878 12.541118
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460860 12.540644
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.801437898863512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9434 %
Double Excitation Contribution : 40.0566 %
||T1||/||T2|| : 1.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.766926 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.478293 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210597 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.154846
Printed all double excitations greater than 0.126581
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.669804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3968419895 10.7986198469
2 0.5168265589 14.0635660637
3 0.5712932474 15.5456800505
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.865456098815116
@@ 2 2 -108.745471529428599
@@ 2 3 -108.691004840953966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4891 %
Double Excitation Contribution (+/-): 0.2250 % / 4.2860 %
||T1||/||T2|| : 4.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.968683 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051839 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.141036 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.096504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8159 %
Double Excitation Contribution (+/-): 20.6821 % / 77.5020 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027018 |
| 2 1 | 1 2 | 3 | | 0.085679 |
| 2 1 | 2 2 | 4 | | -0.032478 |
| 4 3 | 1 1 | 10 | | 0.027018 |
| 6 5 | 1 1 | 11 | | 0.088262 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597878 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445203 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.598894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026951
Printed all double excitations greater than 0.198176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8367 %
Double Excitation Contribution (+/-): 34.6015 % / 51.5618 %
||T1||/||T2|| : 0.4007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.367947 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577513 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.490437 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.499720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.074395
Printed all double excitations greater than 0.185648
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397188 10.808047
2 0.520037 14.150922
3 0.574980 15.646013
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397190 10.808089
2 0.519920 14.147745
3 0.574848 15.642403
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397190 10.808087
2 0.519924 14.147857
3 0.574853 15.642533
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.687445551323606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5960 %
Double Excitation Contribution (+/-): 0.2249 % / 4.1791 %
||T1||/||T2|| : 4.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.969235 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051658 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.138910 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8152 %
Double Excitation Contribution (+/-): 20.3509 % / 77.8339 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027080 |
| 2 1 | 1 2 | 3 | | 0.086346 |
| 2 1 | 2 2 | 4 | | -0.032518 |
| 4 3 | 1 1 | 10 | | 0.027080 |
| 6 5 | 1 1 | 11 | | 0.087512 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597478 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.441560 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.026946
Printed all double excitations greater than 0.198176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2640 %
Double Excitation Contribution (+/-): 34.9362 % / 51.7998 %
||T1||/||T2|| : 0.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.360236 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580197 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.495055 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.497670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.072840
Printed all double excitations greater than 0.186264
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397363 10.812801
2 0.521619 14.193978
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397366 10.812881
2 0.521569 14.192602
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.740729528680617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6502 %
Double Excitation Contribution (+/-): 0.2251 % / 4.1248 %
||T1||/||T2|| : 4.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051579 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.137826 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.093506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8148 %
Double Excitation Contribution (+/-): 20.1854 % / 77.9998 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 7 | | -0.027112 |
| 2 1 | 1 2 | 3 | | 0.086725 |
| 2 1 | 2 2 | 4 | | -0.032563 |
| 4 3 | 1 1 | 10 | | 0.027112 |
| 6 5 | 1 1 | 11 | | 0.087064 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597438 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439725 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026943
Printed all double excitations greater than 0.198177
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397756 10.823484
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397756 10.823501
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 -108.864541746103171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7622 %
Double Excitation Contribution (+/-): 0.2252 % / 4.0126 %
||T1||/||T2|| : 4.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 11 | | 0.970090 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051295 |
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.135544 |
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.091418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 844
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= 0.746718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4574767874 12.4485766283
2 0.6035591796 16.4236807302
3 0.6088830375 16.5685502719
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.804821300944255
@@ 3 2 -108.658738908689998
@@ 3 3 -108.653415050832109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.4631 %
Double Excitation Contribution : 42.5369 %
||T1||/||T2|| : 1.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.750710 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216135 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493330 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.302500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.151609
Printed all double excitations greater than 0.130441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0527 %
Double Excitation Contribution : 99.9473 %
||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 | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.016231 |
| 4 2 | 1 1 | 5 | | 0.016244 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492056 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492127 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491885 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004593
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.6444 %
Double Excitation Contribution : 68.3556 %
||T1||/||T2|| : 0.6804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.557098 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.329268 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648626 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.317929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.112507
Printed all double excitations greater than 0.165355
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.608883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459215 12.495874
2 0.607931 16.542648
3 0.612816 16.675578
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459165 12.494526
2 0.607812 16.539404
3 0.612720 16.672954
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.649578297855669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7104 %
Double Excitation Contribution : 41.2896 %
||T1||/||T2|| : 1.1924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.758909 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213331 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485819 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153245
Printed all double excitations greater than 0.128514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.016365 |
| 4 2 | 1 1 | 5 | | 0.016366 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004629
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.5416 %
Double Excitation Contribution : 69.4584 %
||T1||/||T2|| : 0.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.547234 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.344826 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651530 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.313022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.110529
Printed all double excitations greater than 0.166683
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459223 12.496100
2 0.607964 16.543530
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459221 12.496050
2 0.607959 16.543405
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.654339106217449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7420 %
Double Excitation Contribution : 41.2580 %
||T1||/||T2|| : 1.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.759116 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213245 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485640 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.153287
Printed all double excitations greater than 0.128465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0536 %
Double Excitation Contribution : 99.9464 %
||T1||/||T2|| : 0.0232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | -0.016365 |
| 4 2 | 1 1 | 5 | | 0.016366 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 |
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.004629
Printed all double excitations greater than 0.199946
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460878 12.541118
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460860 12.540644
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.801437898868642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.9434 %
Double Excitation Contribution : 40.0566 %
||T1||/||T2|| : 1.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.766926 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210597 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.478293 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.289807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.154846
Printed all double excitations greater than 0.126581
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1675
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= 0.669804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3968419895 10.7986198468
2 0.5168265589 14.0635660644
3 0.5712932474 15.5456800505
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.865456098820303
@@ 3 2 -108.745471529405449
@@ 3 3 -108.691004840952942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4891 %
Double Excitation Contribution (+/-): 0.2250 % / 4.2860 %
||T1||/||T2|| : 4.6009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.968683 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.141036 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051839 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.096504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8159 %
Double Excitation Contribution (+/-): 20.6821 % / 77.5020 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.027018 |
| 3 1 | 1 2 | 3 | | 0.085679 |
| 3 1 | 2 2 | 4 | | -0.032478 |
| 4 2 | 1 1 | 5 | | 0.027018 |
| 7 5 | 1 1 | 11 | | 0.088262 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597883 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445203 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.598889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.026951
Printed all double excitations greater than 0.198176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8367 %
Double Excitation Contribution (+/-): 34.6015 % / 51.5618 %
||T1||/||T2|| : 0.4007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.367947 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.490426 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577513 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.074395
Printed all double excitations greater than 0.185648
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.571293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397188 10.808047
2 0.520037 14.150922
3 0.574980 15.646013
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397190 10.808089
2 0.519920 14.147745
3 0.574848 15.642403
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397190 10.808087
2 0.519924 14.147857
3 0.574853 15.642533
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.687445551337120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5960 %
Double Excitation Contribution (+/-): 0.2249 % / 4.1791 %
||T1||/||T2|| : 4.6590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.969235 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.138910 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051658 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8152 %
Double Excitation Contribution (+/-): 20.3509 % / 77.8339 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.027080 |
| 3 1 | 1 2 | 3 | | 0.086346 |
| 3 1 | 2 2 | 4 | | -0.032518 |
| 4 2 | 1 1 | 5 | | 0.027079 |
| 7 5 | 1 1 | 11 | | 0.087512 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597481 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.441560 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.026946
Printed all double excitations greater than 0.198176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2640 %
Double Excitation Contribution (+/-): 34.9362 % / 51.7998 %
||T1||/||T2|| : 0.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.360236 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.495041 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580197 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.497683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.072840
Printed all double excitations greater than 0.186264
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.519924
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397363 10.812801
2 0.521619 14.193978
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397366 10.812881
2 0.521569 14.192602
Converged root to diff. 0.000051 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.740729528664929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6502 %
Double Excitation Contribution (+/-): 0.2251 % / 4.1248 %
||T1||/||T2|| : 4.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.969514 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.137827 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051579 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.093506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8148 %
Double Excitation Contribution (+/-): 20.1854 % / 77.9998 %
||T1||/||T2|| : 0.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 8 | | 0.027112 |
| 3 1 | 1 2 | 3 | | 0.086725 |
| 3 1 | 2 2 | 4 | | -0.032563 |
| 4 2 | 1 1 | 5 | | 0.027112 |
| 7 5 | 1 1 | 11 | | 0.087064 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597438 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.439725 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.026943
Printed all double excitations greater than 0.198177
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397756 10.823484
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.397756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397756 10.823501
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 -108.864541746100883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7622 %
Double Excitation Contribution (+/-): 0.2252 % / 4.0126 %
||T1||/||T2|| : 4.7536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 11 | | 0.970090 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.135544 |
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051295 |
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.091418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 748
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= 0.727898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5861200289 15.9491373001
2 0.6111183674 16.6293766940
3 0.6562424904 17.8572665414
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.676178059393536
@@ 4 2 -108.651179720881160
@@ 4 3 -108.606055597905495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492507 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492513 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492514 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1434 %
Double Excitation Contribution : 99.8566 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.008718 |
| 3 2 | 1 1 | 3 | | -0.008718 |
| 4 1 | 1 2 | 2 | | -0.032993 |
| 8 5 | 1 1 | 7 | | 0.012174 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.229441 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.924924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.007573
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0251 %
Double Excitation Contribution : 99.9749 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008080 |
| 2 3 | 2 1 | 6 | | -0.003282 |
| 3 2 | 1 1 | 3 | | 0.008080 |
| 3 2 | 2 1 | 4 | | -0.003282 |
| 4 1 | 1 2 | 2 | | 0.005067 |
| 8 5 | 1 1 | 7 | | -0.008311 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495603 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.465250 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.465250 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.003169
Printed all double excitations greater than 0.199975
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= 0.656242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587623 15.990042
2 0.613912 16.705393
3 0.658109 17.908052
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= 0.658109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.587585 15.988996
2 0.613841 16.703470
3 0.658061 17.906761
Converged root to diff. 0.000047 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.604236707109536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492498 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492503 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492503 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1457 %
Double Excitation Contribution : 99.8543 %
||T1||/||T2|| : 0.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.008906 |
| 3 2 | 1 1 | 3 | | -0.008906 |
| 4 1 | 1 2 | 2 | | -0.033152 |
| 8 5 | 1 1 | 7 | | 0.012382 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.233129 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.007633
Printed all double excitations greater than 0.199854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0260 %
Double Excitation Contribution : 99.9740 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.008444 |
| 2 3 | 2 1 | 6 | | -0.003418 |
| 3 2 | 1 1 | 3 | | 0.008444 |
| 3 2 | 2 1 | 4 | | -0.003418 |
| 4 1 | 1 2 | 2 | | 0.004884 |
| 8 5 | 1 1 | 7 | | -0.008109 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.494898 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467452 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467451 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.003223
Printed all double excitations greater than 0.199974
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588483 16.013438
2 0.615485 16.748200
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588450 16.012539
2 0.615425 16.746559
Converged root to diff. 0.000060 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.646873340913217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492490 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492495 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492495 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1470 %
Double Excitation Contribution : 99.8530 %
||T1||/||T2|| : 0.0384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.009012 |
| 3 2 | 1 1 | 3 | | -0.009012 |
| 4 1 | 1 2 | 2 | | -0.033250 |
| 8 5 | 1 1 | 7 | | 0.012502 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.235210 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.007669
Printed all double excitations greater than 0.199853
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588988 16.027177
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.588977 16.026887
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.673320805063554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0000 %
Double Excitation Contribution : 100.0000 %
||T1||/||T2|| : 0.0000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492486 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492490 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492490 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.010000
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1489
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= 0.682189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5131147030 13.9625613279
2 0.5631926972 15.3252528670
3 0.5892835343 16.0352206591
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.749183385285605
@@ 4 2 -108.699105391141927
@@ 4 3 -108.673014554062220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1650 %
Double Excitation Contribution (+/-): 0.0505 % / 99.7845 %
||T1||/||T2|| : 0.0407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.027480 |
| 3 2 | 1 1 | 3 | | 0.027480 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484539 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495992 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495992 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.008124
Printed all double excitations greater than 0.199835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3973 %
Double Excitation Contribution (+/-): 0.1741 % / 99.4286 %
||T1||/||T2|| : 0.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.042388 |
| 2 3 | 2 1 | 6 | | 0.013777 |
| 3 2 | 1 1 | 3 | | 0.042388 |
| 3 2 | 2 1 | 4 | | -0.013777 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.339624 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.466079 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.453007 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.453007 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.466079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.012607
Printed all double excitations greater than 0.199602
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1922 %
Double Excitation Contribution (+/-): 0.4480 % / 99.3598 %
||T1||/||T2|| : 0.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.028270 |
| 2 3 | 2 1 | 6 | | 0.012726 |
| 3 2 | 1 1 | 3 | | 0.028270 |
| 3 2 | 2 1 | 4 | | -0.012726 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.284424 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.840895 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.238084 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.238084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.008769
Printed all double excitations greater than 0.199808
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= 0.589284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515156 14.018119
2 0.566069 15.403531
3 0.592267 16.116418
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= 0.592267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515093 14.016380
2 0.565981 15.401133
3 0.592174 16.113876
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.670124023762909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1659 %
Double Excitation Contribution (+/-): 0.0505 % / 99.7836 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.027557 |
| 3 2 | 1 1 | 3 | | 0.027557 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484488 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496002 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496002 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008145
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4145 %
Double Excitation Contribution (+/-): 0.1696 % / 99.4160 %
||T1||/||T2|| : 0.0645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.043264 |
| 2 3 | 2 1 | 6 | | 0.014162 |
| 3 2 | 1 1 | 3 | | 0.043264 |
| 3 2 | 2 1 | 4 | | -0.014162 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.316714 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.468455 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.458614 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.458614 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.468455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.012876
Printed all double excitations greater than 0.199585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1821 %
Double Excitation Contribution (+/-): 0.4576 % / 99.3604 %
||T1||/||T2|| : 0.0427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.027503 |
| 2 3 | 2 1 | 6 | | 0.012409 |
| 3 2 | 1 1 | 3 | | 0.027503 |
| 3 2 | 2 1 | 4 | | -0.012409 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.286356 |
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.851173 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.226584 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.226584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.008534
Printed all double excitations greater than 0.199818
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= 0.565981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515651 14.031583
2 0.566753 15.422122
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= 0.566753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.515635 14.031140
2 0.566731 15.421530
Converged root to diff. 0.000022 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.695567286053077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1661 %
Double Excitation Contribution (+/-): 0.0505 % / 99.7833 %
||T1||/||T2|| : 0.0408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.027581 |
| 3 2 | 1 1 | 3 | | 0.027581 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484469 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496011 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496011 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008152
Printed all double excitations greater than 0.199834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4192 %
Double Excitation Contribution (+/-): 0.1684 % / 99.4124 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | -0.043496 |
| 2 3 | 2 1 | 6 | | 0.014280 |
| 3 2 | 1 1 | 3 | | 0.043496 |
| 3 2 | 2 1 | 4 | | -0.014280 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310541 |
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.469026 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.460082 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.460082 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.469026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.012949
Printed all double excitations greater than 0.199580
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.515635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516697 14.060044
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.516697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516675 14.059451
Converged root to diff. 0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.745622748907508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1666 %
Double Excitation Contribution (+/-): 0.0505 % / 99.7829 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 5 | | 0.027622 |
| 3 2 | 1 1 | 3 | | 0.027622 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484440 |
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496020 |
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496020 |
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.008164
Printed all double excitations greater than 0.199833
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 936
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.769978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3102960402 8.4435847688
2 0.4874918974 13.2653293203
3 0.7571238232 20.6023872473
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.952002048110998
@@ 5 2 -108.774806190880923
@@ 5 3 -108.505174265124722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2974 %
Double Excitation Contribution : 3.7026 %
||T1||/||T2|| : 5.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.690656 |
| 7 3 | 1 1 | 16 | | 0.690656 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040256 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040256 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070445 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055908 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070445 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8962 %
Double Excitation Contribution : 3.1038 %
||T1||/||T2|| : 5.5874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.244810 |
| 5 1 | 2 2 | 8 | | 0.207310 |
| 6 2 | 1 1 | 13 | | 0.650783 |
| 7 3 | 1 1 | 16 | | 0.650783 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044390 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058413 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044390 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196872
Printed all double excitations greater than 0.035235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7985 %
Double Excitation Contribution : 9.2015 %
||T1||/||T2|| : 3.1413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.918009 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073374 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072565 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105193 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105193 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110674 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066033 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110674 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.190577
Printed all double excitations greater than 0.060668
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.757124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310454 8.447893
2 0.487962 13.278133
3 0.757196 20.604346
Converged root to diff. -0.000072 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.505102279634684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2990 %
Double Excitation Contribution : 3.7010 %
||T1||/||T2|| : 5.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.690659 |
| 7 3 | 1 1 | 16 | | 0.690659 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040249 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040249 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070375 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055878 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070375 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8957 %
Double Excitation Contribution : 3.1043 %
||T1||/||T2|| : 5.5869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.245394 |
| 5 1 | 2 2 | 8 | | 0.207508 |
| 6 2 | 1 1 | 13 | | 0.650635 |
| 7 3 | 1 1 | 16 | | 0.650635 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044325 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058403 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044325 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196871
Printed all double excitations greater than 0.035238
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8211 %
Double Excitation Contribution : 9.1789 %
||T1||/||T2|| : 3.1456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.918035 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073365 |
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072566 |
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105091 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105091 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110333 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.065967 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110333 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.065967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.190600
Printed all double excitations greater than 0.060593
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= 0.487962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313347 8.526593
2 0.496118 13.500049
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= 0.496118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313269 8.524492
2 0.495909 13.494358
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= 0.495909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313271 8.524545
2 0.495914 13.494495
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.766384521011247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3390 %
Double Excitation Contribution : 3.6610 %
||T1||/||T2|| : 5.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.690736 |
| 7 3 | 1 1 | 16 | | 0.690736 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040195 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040195 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.068717 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055398 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068717 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196305
Printed all double excitations greater than 0.038267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8860 %
Double Excitation Contribution : 3.1140 %
||T1||/||T2|| : 5.5779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | -0.255569 |
| 5 1 | 2 2 | 8 | | 0.211118 |
| 6 2 | 1 1 | 13 | | 0.647981 |
| 7 3 | 1 1 | 16 | | 0.647981 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.043196 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058150 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.043196 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314865 8.567909
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314852 8.567570
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.947445659288377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3613 %
Double Excitation Contribution : 3.6387 %
||T1||/||T2|| : 5.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.690779 |
| 7 3 | 1 1 | 16 | | 0.690779 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040152 |
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040152 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.067823 |
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055101 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067823 |
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.196328
Printed all double excitations greater than 0.038151
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1849
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.669910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2029308582 5.5220295503
2 0.2528138010 6.8794134714
3 0.6605288948 17.9739055371
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.059367230121865
@@ 5 2 -109.009484287356628
@@ 5 3 -108.601769193554517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3907 %
||T1||/||T2|| : 13.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697851 |
| 7 3 | 1 1 | 16 | | 0.697851 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4462 %
Double Excitation Contribution (+/-): 0.0874 % / 0.4664 %
||T1||/||T2|| : 13.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699714 |
| 7 3 | 1 1 | 16 | | 0.699714 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6137 %
Double Excitation Contribution (+/-): 0.2863 % / 5.1000 %
||T1||/||T2|| : 4.1911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.944958 |
| 5 1 | 2 2 | 8 | | -0.198449 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050853 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050853 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133162 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194539
Printed all double excitations greater than 0.046417
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.660529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202968 5.523028
2 0.252884 6.881332
3 0.660559 17.974721
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.601739216673735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.1344 % / 0.3907 %
||T1||/||T2|| : 13.7637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697851 |
| 7 3 | 1 1 | 16 | | 0.697851 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.014493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4462 %
Double Excitation Contribution (+/-): 0.0874 % / 0.4664 %
||T1||/||T2|| : 13.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699714 |
| 7 3 | 1 1 | 16 | | 0.699714 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 |
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 |
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6173 %
Double Excitation Contribution (+/-): 0.2860 % / 5.0967 %
||T1||/||T2|| : 4.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 7 | | 0.944982 |
| 5 1 | 2 2 | 8 | | -0.198434 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050833 |
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050833 |
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133118 |
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.194543
Printed all double excitations greater than 0.046401
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= 0.252884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204443 5.563177
2 0.255516 6.952936
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= 0.255516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204436 5.562979
2 0.255502 6.952569
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.006795885160031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4787 %
Double Excitation Contribution (+/-): 0.1339 % / 0.3874 %
||T1||/||T2|| : 13.8141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697760 |
| 7 3 | 1 1 | 16 | | 0.697760 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015468 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4478 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4658 %
||T1||/||T2|| : 13.4193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | -0.699633 |
| 7 3 | 1 1 | 16 | | 0.699633 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015955 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014863
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204591 5.567193
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204590 5.567182
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.057707912884453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4791 %
Double Excitation Contribution (+/-): 0.1338 % / 0.3871 %
||T1||/||T2|| : 13.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 13 | | 0.697753 |
| 7 3 | 1 1 | 16 | | 0.697753 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015450 |
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199478
Printed all double excitations greater than 0.014434
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.818349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2931179791 7.9761459488
2 0.7226499605 19.6643057242
3 0.7604106566 20.6918265334
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.969180109191257
@@ 6 2 -108.539648127825160
@@ 6 3 -108.501887431741309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6954 %
Double Excitation Contribution : 7.3046 %
||T1||/||T2|| : 3.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173294 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107237 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192557
Printed all double excitations greater than 0.054054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3169 %
Double Excitation Contribution : 36.6831 %
||T1||/||T2|| : 1.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.682285 |
| 6 1 | 1 1 | 1 | | 0.359531 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.473603 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.290413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.159144
Printed all double excitations greater than 0.121133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1120 %
Double Excitation Contribution : 44.8880 %
||T1||/||T2|| : 1.1080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.647778 |
| 6 1 | 1 1 | 1 | | 0.321960 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.403042 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.174307 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.195298 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.424034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.148475
Printed all double excitations greater than 0.133997
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= 0.760411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293367 7.982928
2 0.723812 19.695918
3 0.761741 20.728030
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= 0.761741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293362 7.982790
2 0.723785 19.695193
3 0.761711 20.727210
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.500587102713780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7344 %
Double Excitation Contribution : 7.2656 %
||T1||/||T2|| : 3.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956386 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172749 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106871 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192597
Printed all double excitations greater than 0.053910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5780 %
Double Excitation Contribution : 35.4220 %
||T1||/||T2|| : 1.3502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.693479 |
| 6 1 | 1 1 | 1 | | 0.355401 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.465131 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.283009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.160721
Printed all double excitations greater than 0.119033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1577 %
Double Excitation Contribution : 45.8423 %
||T1||/||T2|| : 1.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | -0.636124 |
| 6 1 | 1 1 | 1 | | 0.330376 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.411037 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.175723 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.192751 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.428065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.147184
Printed all double excitations greater than 0.135414
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= 0.723785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293520 7.987095
2 0.724495 19.714523
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= 0.724495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293518 7.987022
2 0.724482 19.714158
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.537816085409489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7585 %
Double Excitation Contribution : 7.2415 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.956511 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 |
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172417 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106630 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3613 %
Double Excitation Contribution : 34.6387 %
||T1||/||T2|| : 1.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.700435 |
| 6 1 | 1 1 | 1 | | 0.352643 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.459757 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.278358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.161693
Printed all double excitations greater than 0.117709
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295108 8.030305
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295104 8.030179
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.967194420930269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9857 %
Double Excitation Contribution : 7.0143 %
||T1||/||T2|| : 3.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.957700 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169249 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.104370 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192858
Printed all double excitations greater than 0.052969
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.777990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442573263 6.6465799512
2 0.6841383957 18.6163527381
3 0.6967727583 18.9601512340
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.018040762046923
@@ 6 2 -108.578159692617206
@@ 6 3 -108.565525329981980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5304 %
Double Excitation Contribution (+/-): 0.2699 % / 1.1998 %
||T1||/||T2|| : 8.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985104 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035623 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062968 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032607 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0567 %
Double Excitation Contribution (+/-): 2.1549 % / 10.7884 %
||T1||/||T2|| : 2.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.895228 |
| 5 2 | 2 1 | 8 | | -0.218429 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.255284 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.139068 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.166784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.186608
Printed all double excitations greater than 0.071954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3841 %
Double Excitation Contribution (+/-): 6.1249 % / 29.4910 %
||T1||/||T2|| : 1.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.693651 |
| 5 2 | 2 1 | 8 | | -0.176524 |
| 6 1 | 1 1 | 1 | | -0.336931 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.269552 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158715 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.240357 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.424754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.160479
Printed all double excitations greater than 0.119358
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= 0.696773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244631 6.656753
2 0.685527 18.654150
3 0.698965 19.019814
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= 0.698965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244625 6.656582
2 0.685498 18.653344
3 0.698912 19.018355
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.563386396064217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.2684 % / 1.1937 %
||T1||/||T2|| : 8.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985132 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035584 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062736 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032491 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6125 %
Double Excitation Contribution (+/-): 1.6616 % / 8.7259 %
||T1||/||T2|| : 2.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.906898 |
| 5 2 | 2 1 | 8 | | -0.221672 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.230671 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.120953 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.139706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.189328
Printed all double excitations greater than 0.064459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9591 %
Double Excitation Contribution (+/-): 7.2721 % / 34.7688 %
||T1||/||T2|| : 1.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.643056 |
| 5 2 | 2 1 | 8 | | -0.164922 |
| 6 1 | 1 1 | 1 | | -0.347254 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.304888 |
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158735 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.262216 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.459193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.152262
Printed all double excitations greater than 0.129678
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= 0.685498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244670 6.657817
2 0.685703 18.658941
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= 0.685703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244670 6.657801
2 0.685702 18.658892
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.576596418976351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.2683 % / 1.1934 %
||T1||/||T2|| : 8.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985134 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035585 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062727 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032481 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9716 %
Double Excitation Contribution (+/-): 1.5904 % / 8.4380 %
||T1||/||T2|| : 2.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 7 | | 0.908488 |
| 5 2 | 2 1 | 8 | | -0.222124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.226964 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.118105 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.135537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189707
Printed all double excitations greater than 0.063335
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246336 6.703135
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246332 6.703046
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.015965676578276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5737 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1645 %
||T1||/||T2|| : 8.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 4 | | 0.985266 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 |
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035354 |
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061568 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031884 |
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023885
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 836
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= 0.818349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2931179791 7.9761459488
2 0.7226499605 19.6643057242
3 0.7604106566 20.6918265334
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.969180109191257
@@ 7 2 -108.539648127825160
@@ 7 3 -108.501887431741309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6954 %
Double Excitation Contribution : 7.3046 %
||T1||/||T2|| : 3.5623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956181 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107237 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173294 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192557
Printed all double excitations greater than 0.054054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.3169 %
Double Excitation Contribution : 36.6831 %
||T1||/||T2|| : 1.3138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.682285 |
| 7 1 | 1 1 | 1 | | 0.359531 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.473603 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.290413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.159144
Printed all double excitations greater than 0.121133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1120 %
Double Excitation Contribution : 44.8880 %
||T1||/||T2|| : 1.1080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.647778 |
| 7 1 | 1 1 | 1 | | 0.321960 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.174307 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.403042 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.424034 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.195298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.148475
Printed all double excitations greater than 0.133997
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= 0.760411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293367 7.982928
2 0.723812 19.695918
3 0.761741 20.728030
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= 0.761741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293362 7.982790
2 0.723785 19.695193
3 0.761711 20.727210
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.500587102713780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7344 %
Double Excitation Contribution : 7.2656 %
||T1||/||T2|| : 3.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956386 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106871 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172749 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192597
Printed all double excitations greater than 0.053910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.5780 %
Double Excitation Contribution : 35.4220 %
||T1||/||T2|| : 1.3502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.693479 |
| 7 1 | 1 1 | 1 | | 0.355401 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.465131 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.283009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.160721
Printed all double excitations greater than 0.119033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1577 %
Double Excitation Contribution : 45.8423 %
||T1||/||T2|| : 1.0869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | -0.636124 |
| 7 1 | 1 1 | 1 | | 0.330376 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.175723 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.411037 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.428065 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.192751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.147184
Printed all double excitations greater than 0.135414
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= 0.723785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293520 7.987095
2 0.724495 19.714523
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= 0.724495
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293518 7.987022
2 0.724482 19.714158
Converged root to diff. 0.000013 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.537816085409489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7585 %
Double Excitation Contribution : 7.2415 %
||T1||/||T2|| : 3.5790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.956511 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 |
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106630 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172417 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3613 %
Double Excitation Contribution : 34.6387 %
||T1||/||T2|| : 1.3737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.700435 |
| 7 1 | 1 1 | 1 | | 0.352643 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.459757 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.278358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.161693
Printed all double excitations greater than 0.117709
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295108 8.030305
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295104 8.030179
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.967194420930269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9857 %
Double Excitation Contribution : 7.0143 %
||T1||/||T2|| : 3.6410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.957700 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.104370 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169249 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.192858
Printed all double excitations greater than 0.052969
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1657
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= 0.777990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442573263 6.6465799512
2 0.6841383957 18.6163527381
3 0.6967727583 18.9601512340
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.018040762046923
@@ 7 2 -108.578159692617206
@@ 7 3 -108.565525329981980
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5304 %
Double Excitation Contribution (+/-): 0.2699 % / 1.1998 %
||T1||/||T2|| : 8.1880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985104 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032607 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062968 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035623 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0567 %
Double Excitation Contribution (+/-): 2.1549 % / 10.7884 %
||T1||/||T2|| : 2.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.895228 |
| 5 3 | 2 1 | 9 | | -0.218429 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.139068 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.255284 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.166784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.186608
Printed all double excitations greater than 0.071954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.3841 %
Double Excitation Contribution (+/-): 6.1249 % / 29.4910 %
||T1||/||T2|| : 1.3445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.693651 |
| 5 3 | 2 1 | 9 | | -0.176524 |
| 7 1 | 1 1 | 1 | | -0.336931 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.240357 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.269552 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.424754 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.160479
Printed all double excitations greater than 0.119358
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= 0.696773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244631 6.656753
2 0.685527 18.654150
3 0.698965 19.019814
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= 0.698965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244625 6.656582
2 0.685498 18.653344
3 0.698912 19.018355
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.563386396064217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5379 %
Double Excitation Contribution (+/-): 0.2684 % / 1.1937 %
||T1||/||T2|| : 8.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985132 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032491 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062736 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035584 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6125 %
Double Excitation Contribution (+/-): 1.6616 % / 8.7259 %
||T1||/||T2|| : 2.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.906898 |
| 5 3 | 2 1 | 9 | | -0.221672 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.120953 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.230671 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.139706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.189328
Printed all double excitations greater than 0.064459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.9591 %
Double Excitation Contribution (+/-): 7.2721 % / 34.7688 %
||T1||/||T2|| : 1.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.643056 |
| 5 3 | 2 1 | 9 | | -0.164922 |
| 7 1 | 1 1 | 1 | | -0.347254 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.262216 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.304888 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.459193 |
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.152262
Printed all double excitations greater than 0.129678
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= 0.685498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244670 6.657817
2 0.685703 18.658941
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= 0.685703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244670 6.657801
2 0.685702 18.658892
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.576596418976351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5383 %
Double Excitation Contribution (+/-): 0.2683 % / 1.1934 %
||T1||/||T2|| : 8.2106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985134 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032481 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062727 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035585 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9716 %
Double Excitation Contribution (+/-): 1.5904 % / 8.4380 %
||T1||/||T2|| : 2.9953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 8 | | 0.908488 |
| 5 3 | 2 1 | 9 | | -0.222124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.118105 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.226964 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.135537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.189707
Printed all double excitations greater than 0.063335
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246336 6.703135
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246332 6.703046
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.015965676578276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5737 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1645 %
||T1||/||T2|| : 8.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 4 | | 0.985266 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031884 |
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061568 |
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035354 |
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023885
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 740
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= 0.982862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2913129842 7.9270295379
2 0.3072753965 8.3613888719
3 0.8692576205 23.6537030900
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.970985104133206
@@ 8 2 -108.955022691834586
@@ 8 3 -108.393040467770959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9498 %
Double Excitation Contribution : 2.0502 %
||T1||/||T2|| : 6.9121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.695929 |
| 7 2 | 1 1 | 3 | | 0.695929 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008886 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008886 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007174 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007174 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013602 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010172 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013602 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010172 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012580 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007287 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021463 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013744 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019482 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019352 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014398 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015322 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012580 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007287 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019482 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019352 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021463 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013744 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014398 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015322 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009184 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009184 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006514 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009179 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022237 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007332 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012520 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022237 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009921 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006228 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007581 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012520 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007427 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005775 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006744 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006745 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006386 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013241 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013241 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006744 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023383 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023383 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006745 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009779 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006386 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006514 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009179 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007332 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012520 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012520 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022237 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022237 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009921 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006228 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007581 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007427 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005775 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006744 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006745 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006386 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013241 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013241 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006744 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023383 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006745 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006386 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023383 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009779 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008800 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009660 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007666 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020923 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007287 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014398 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016148 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010163 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006664 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007659 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012580 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015670 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008217 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019927 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010062 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005955 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012580 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008800 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007287 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014398 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010062 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008217 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015670 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009660 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007666 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016148 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006664 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007659 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020923 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019927 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005955 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.005727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2549 %
Double Excitation Contribution : 3.7451 %
||T1||/||T2|| : 5.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690571 |
| 7 2 | 1 1 | 3 | | 0.690571 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072264 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056379 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072264 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0517 %
Double Excitation Contribution : 99.9483 %
||T1||/||T2|| : 0.0227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.015120 |
| 6 3 | 2 1 | 7 | | 0.005393 |
| 7 2 | 1 1 | 3 | | 0.015120 |
| 7 2 | 2 1 | 4 | | -0.005393 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684044 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004549
Printed all double excitations greater than 0.199948
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= 0.869258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292903 7.970307
2 0.308984 8.407883
3 0.874109 23.785717
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= 0.874109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292842 7.968650
2 0.308918 8.406096
3 0.873910 23.780298
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= 0.873910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292845 7.968718
2 0.308921 8.406170
3 0.873918 23.780520
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.388380039715642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9419 %
Double Excitation Contribution : 2.0581 %
||T1||/||T2|| : 6.8985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.695863 |
| 7 2 | 1 1 | 3 | | 0.695863 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008913 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008913 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007180 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007180 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013621 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010190 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013621 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010190 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012572 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007282 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021712 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013943 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019682 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019519 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014389 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015312 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012572 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007282 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019682 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019519 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021712 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013943 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014389 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015312 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009205 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009205 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009178 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012325 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022228 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007356 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012521 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022228 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009903 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006209 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007582 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012521 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007429 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005803 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006757 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006747 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006378 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013248 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013248 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006757 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023376 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023376 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006747 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009783 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006378 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009178 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012325 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007356 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012521 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012521 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022228 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022228 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009903 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006209 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007582 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007429 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005803 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006757 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006747 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006378 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013248 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013248 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006757 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023376 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006747 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006378 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023376 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009783 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008739 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009526 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007597 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020901 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007282 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014389 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016129 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010153 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006668 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007653 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012572 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015851 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.005767 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008214 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019895 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010276 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005944 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012572 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008739 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007282 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014389 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.005767 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010276 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008214 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015851 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009526 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007597 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016129 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006668 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007653 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020901 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019895 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005944 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.005738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2785 %
Double Excitation Contribution : 3.7215 %
||T1||/||T2|| : 5.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690616 |
| 7 2 | 1 1 | 3 | | 0.690616 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.071248 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056109 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.071248 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0511 %
Double Excitation Contribution : 99.9489 %
||T1||/||T2|| : 0.0226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.015024 |
| 6 3 | 2 1 | 7 | | 0.005363 |
| 7 2 | 1 1 | 3 | | 0.015024 |
| 7 2 | 2 1 | 4 | | -0.005363 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684091 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.004520
Printed all double excitations greater than 0.199949
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= 0.308921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298378 8.119267
2 0.314900 8.568856
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= 0.314900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298335 8.118102
2 0.314853 8.567587
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.947445039997987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution : 2.0817 %
||T1||/||T2|| : 6.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.695641 |
| 7 2 | 1 1 | 3 | | 0.695641 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.005771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3618 %
Double Excitation Contribution : 3.6382 %
||T1||/||T2|| : 5.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.690780 |
| 7 2 | 1 1 | 3 | | 0.690780 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067800 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055099 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067800 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196328
Printed all double excitations greater than 0.038148
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298453 8.121318
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298452 8.121295
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.963845980121192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution : 2.0817 %
||T1||/||T2|| : 6.8583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | -0.695641 |
| 7 2 | 1 1 | 3 | | 0.695641 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 |
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 |
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 |
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 |
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 |
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 |
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 |
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 |
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 |
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 |
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 |
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 |
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 |
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 |
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 |
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 |
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 |
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 |
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 |
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 |
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 |
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 |
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 |
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 |
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 |
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 |
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 |
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 |
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 |
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 |
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 |
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 |
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 |
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 |
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 |
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 |
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 |
| 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 |
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 |
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 |
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 |
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 |
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 |
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 |
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 |
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 |
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 |
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 |
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 |
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 |
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 |
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 |
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 |
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 |
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 |
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 |
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 |
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 |
| 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 |
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 |
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 |
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 |
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 |
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 |
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 |
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 |
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 |
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 |
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 |
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 |
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 |
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 |
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 |
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 |
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 |
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 |
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 |
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 |
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 |
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 |
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 |
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 |
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 |
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 |
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 |
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 |
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 |
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 |
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 |
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 |
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 |
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 |
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 |
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 |
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 |
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 |
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 |
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 |
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 |
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 |
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 |
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 |
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 |
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.005771
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 1471
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= 0.800543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2517124981 6.8494454975
2 0.2813677819 7.6564068189
3 0.7139702248 19.4281181011
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.010585590167992
@@ 8 2 -108.980930306366162
@@ 8 3 -108.548327863527874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4458 %
Double Excitation Contribution (+/-): 0.0877 % / 0.4665 %
||T1||/||T2|| : 13.3953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699748 |
| 7 2 | 1 1 | 3 | | 0.699748 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016160 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9279 %
Double Excitation Contribution (+/-): 0.1108 % / 0.9613 %
||T1||/||T2|| : 9.6059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699168 |
| 7 2 | 1 1 | 3 | | -0.699168 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036485 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028517 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036485 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198925
Printed all double excitations greater than 0.020709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0942 %
Double Excitation Contribution (+/-): 0.3897 % / 98.5161 %
||T1||/||T2|| : 0.1052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.049934 |
| 8 1 | 1 2 | 2 | | -0.091257 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692048 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.020921
Printed all double excitations greater than 0.198903
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= 0.713970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252458 6.869740
2 0.282327 7.682497
3 0.716475 19.496267
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= 0.716475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252438 6.869201
2 0.282303 7.681859
3 0.716405 19.494382
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.545892693245037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4460 %
Double Excitation Contribution (+/-): 0.0875 % / 0.4665 %
||T1||/||T2|| : 13.3980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699727 |
| 7 2 | 1 1 | 3 | | 0.699727 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016127 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9345 %
Double Excitation Contribution (+/-): 0.1106 % / 0.9549 %
||T1||/||T2|| : 9.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699168 |
| 7 2 | 1 1 | 3 | | -0.699168 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036122 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028406 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036122 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1013 %
Double Excitation Contribution (+/-): 0.3877 % / 98.5109 %
||T1||/||T2|| : 0.1055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 9 | | 0.050176 |
| 8 1 | 1 2 | 2 | | -0.091526 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692021 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.020989
Printed all double excitations greater than 0.198896
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= 0.282303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255356 6.948592
2 0.286055 7.783941
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= 0.286055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255336 6.948055
2 0.286031 7.783305
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.976266889896664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4476 %
Double Excitation Contribution (+/-): 0.0865 % / 0.4659 %
||T1||/||T2|| : 13.4178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699637 |
| 7 2 | 1 1 | 3 | | 0.699637 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015964 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9608 %
Double Excitation Contribution (+/-): 0.1093 % / 0.9299 %
||T1||/||T2|| : 9.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699171 |
| 7 2 | 1 1 | 3 | | -0.699171 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034712 |
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027984 |
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034712 |
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198958
Printed all double excitations greater than 0.020388
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255502 6.952564
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255501 6.952541
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.006796903050031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4477 %
Double Excitation Contribution (+/-): 0.0864 % / 0.4658 %
||T1||/||T2|| : 13.4192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 6 | | 0.699633 |
| 7 2 | 1 1 | 3 | | 0.699633 |
+-----------------------------------------------------------------------------+
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015956 |
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199447
Printed all double excitations greater than 0.014863
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9043906664
Total MP2 energy: -109.2542608362
Total CC2 energy: -109.2633850419
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8907414 | 24.23831 | 195495.146 | 92.03 |
| ^1Ag | 2 | 1.0279486 | 27.97191 | 225608.645 | 93.74 |
| ^1Ag | 3 | 1.0296902 | 28.01930 | 225990.884 | 91.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8411706 | 22.88942 | 184615.604 | 97.89 |
| ^3Ag | 2 | 0.9575454 | 26.05614 | 210156.932 | 98.34 |
| ^3Ag | 3 | 1.0056517 | 27.36517 | 220715.034 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5077888 | 13.81764 | 111446.757 | 90.66 |
| ^1B3u | 2 | 1.0126129 | 27.55460 | 222242.843 | 92.33 |
| ^1B3u | 3 | 1.0616298 | 28.88842 | 233000.818 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4092339 | 11.13582 | 89816.466 | 98.10 |
| ^3B3u | 2 | 0.9881344 | 26.88851 | 216870.435 | 97.72 |
| ^3B3u | 3 | 1.0195634 | 27.74373 | 223768.304 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5077891 | 13.81764 | 111446.819 | 90.66 |
| ^1B2u | 2 | 1.0126121 | 27.55458 | 222242.676 | 92.33 |
| ^1B2u | 3 | 1.0616302 | 28.88843 | 233000.888 | 97.71 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4092366 | 11.13589 | 89817.047 | 98.10 |
| ^3B2u | 2 | 0.9881342 | 26.88850 | 216870.393 | 97.72 |
| ^3B2u | 3 | 1.0195627 | 27.74371 | 223768.147 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0473224 | 28.49909 | 229860.701 | 89.58 |
| ^1B1g | 2 | 1.0521432 | 28.63027 | 230918.732 | 90.66 |
| ^1B1g | 3 | 1.3546888 | 36.86296 | 297319.825 | 7.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0320378 | 28.08318 | 226506.103 | 97.76 |
| ^3B1g | 2 | 1.0518390 | 28.62199 | 230851.967 | 97.19 |
| ^3B1g | 3 | 1.3540944 | 36.84678 | 297189.375 | 19.92 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3432635 | 9.34067 | 75337.620 | 97.99 |
| ^1B1u | 2 | 0.5361456 | 14.58926 | 117670.353 | 97.68 |
| ^1B1u | 3 | 0.7628550 | 20.75834 | 167427.328 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2325986 | 6.32933 | 51049.494 | 99.57 |
| ^3B1u | 2 | 0.2782408 | 7.57132 | 61066.799 | 99.54 |
| ^3B1u | 3 | 0.6791318 | 18.48012 | 149052.190 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 |
| ^1B2g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 |
| ^1B2g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 |
| ^3B2g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 |
| ^3B2g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 |
| ^1B3g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 |
| ^1B3g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 |
| ^3B3g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 |
| ^3B3g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3198257 | 8.70290 | 70193.633 | 98.42 |
| ^1Au | 2 | 0.3432631 | 9.34066 | 75337.532 | 97.99 |
| ^1Au | 3 | 1.1917699 | 32.42971 | 261563.249 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2782406 | 7.57131 | 61066.762 | 99.54 |
| ^3Au | 2 | 0.3159572 | 8.59763 | 69344.595 | 99.38 |
| ^3Au | 3 | 1.1801362 | 32.11314 | 259009.956 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.3726436091
2 ^1Ag -108.2354364110
3 ^1Ag -108.2336948008
1 ^3Ag -108.4222144486
2 ^3Ag -108.3058395938
3 ^3Ag -108.2577333417
1 ^1B3u -108.7555962494
2 ^1B3u -108.2507721330
3 ^1B3u -108.2017551925
1 ^3B3u -108.8541511076
2 ^3B3u -108.2752506257
3 ^3B3u -108.2438216195
1 ^1B2u -108.7555959649
2 ^1B2u -108.2507728936
3 ^1B2u -108.2017548741
1 ^3B2u -108.8541484587
2 ^3B2u -108.2752508177
3 ^3B2u -108.2438223377
1 ^1B1g -108.2160626152
2 ^1B1g -108.2112418724
3 ^1B1g -107.9086962315
1 ^3B1g -108.2313472901
2 ^3B1g -108.2115460777
3 ^3B1g -107.9092906024
1 ^1B1u -108.9201215835
2 ^1B1u -108.7272394595
3 ^1B1u -108.5005299969
1 ^3B1u -109.0307864315
2 ^3B1u -108.9851442295
3 ^3B1u -108.5842532860
1 ^1B2g -108.9620594171
2 ^1B2g -108.4857311965
3 ^1B2g -108.2895210356
1 ^3B2g -109.0082947099
2 ^3B2g -108.5381847813
3 ^3B2g -108.3197695320
1 ^1B3g -108.9620594171
2 ^1B3g -108.4857311965
3 ^1B3g -108.2895210356
1 ^3B3g -109.0082947099
2 ^3B3g -108.5381847813
3 ^3B3g -108.3197695320
1 ^1Au -108.9435593145
2 ^1Au -108.9201219847
3 ^1Au -108.0716151778
1 ^3Au -108.9851443993
2 ^3Au -108.9474278155
3 ^3Au -108.0832488388
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2633850419
Total CCSD energy: -109.2447842010
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5779544 | 15.72694 | 126846.329 | 0.68 |
| ^1Ag | 2 | 0.6469644 | 17.60480 | 141992.266 | 0.00 |
| ^1Ag | 3 | 0.7089425 | 19.29131 | 155594.897 | 0.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7785181 | 21.18456 | 170864.980 | 15.76 |
| ^3Ag | 2 | 0.8344701 | 22.70709 | 183145.008 | 96.22 |
| ^3Ag | 3 | 0.9577705 | 26.06226 | 210206.322 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 |
| ^1B3u | 2 | 0.6912361 | 18.80949 | 151708.783 | 16.14 |
| ^1B3u | 3 | 0.7467177 | 20.31922 | 163885.595 | 2.50 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 |
| ^3B3u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 |
| ^3B3u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 |
| ^1B2u | 2 | 0.6912361 | 18.80949 | 151708.784 | 16.14 |
| ^1B2u | 3 | 0.7467178 | 20.31922 | 163885.605 | 2.50 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 |
| ^3B2u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 |
| ^3B2u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6469641 | 17.60479 | 141992.214 | 0.00 |
| ^1B1g | 2 | 0.7089429 | 19.29132 | 155594.989 | 0.26 |
| ^1B1g | 3 | 0.7278976 | 19.80710 | 159755.060 | 0.14 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5777556 | 15.72153 | 126802.686 | 0.21 |
| ^3B1g | 2 | 0.6367590 | 17.32709 | 139752.441 | 0.77 |
| ^3B1g | 3 | 0.6821891 | 18.56331 | 149723.197 | 0.05 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3234420 | 8.80131 | 70987.322 | 96.54 |
| ^1B1u | 2 | 0.5373950 | 14.62326 | 117944.559 | 96.97 |
| ^1B1u | 3 | 0.7699775 | 20.95215 | 168990.535 | 93.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2042812 | 5.55878 | 44834.550 | 99.51 |
| ^3B1u | 2 | 0.2587819 | 7.04181 | 56796.055 | 99.46 |
| ^3B1u | 3 | 0.6699098 | 18.22917 | 147028.211 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 |
| ^1B2g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 |
| ^1B2g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 |
| ^3B2g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 |
| ^3B2g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 |
| ^1B3g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 |
| ^1B3g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 |
| ^3B3g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 |
| ^3B3g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3052705 | 8.30683 | 66999.136 | 97.83 |
| ^1Au | 2 | 0.3234416 | 8.80129 | 70987.228 | 96.54 |
| ^1Au | 3 | 0.9828615 | 26.74502 | 215713.168 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2587786 | 7.04172 | 56795.340 | 99.46 |
| ^3Au | 2 | 0.2936172 | 7.98973 | 64441.518 | 99.06 |
| ^3Au | 3 | 0.8005430 | 21.78388 | 175698.879 | 1.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6668297970
2 ^1Ag -108.5978198285
3 ^1Ag -108.5358416804
1 ^3Ag -108.4662660625
2 ^3Ag -108.4103141386
3 ^3Ag -108.2870137174
1 ^1B3u -108.7647841695
2 ^1B3u -108.5535481188
3 ^1B3u -108.4980664808
1 ^3B3u -108.8439736083
2 ^3B3u -108.6407162118
3 ^3B3u -108.5749801532
1 ^1B2u -108.7647841691
2 ^1B2u -108.5535481162
3 ^1B2u -108.4980664351
1 ^3B2u -108.8439736098
2 ^3B2u -108.6407162121
3 ^3B2u -108.5749801534
1 ^1B1g -108.5978200657
2 ^1B1g -108.5358412598
3 ^1B1g -108.5168865819
1 ^3B1g -108.6670286496
2 ^3B1g -108.6080252194
3 ^3B1g -108.5625951134
1 ^1B1u -108.9213421596
2 ^1B1u -108.7073892457
3 ^1B1u -108.4748066606
1 ^3B1u -109.0405029582
2 ^3B1u -108.9860023288
3 ^3B1u -108.5748743731
1 ^1B2g -108.9467035110
2 ^1B2g -108.4957813879
3 ^1B2g -108.4264356288
1 ^3B2g -108.9961548701
2 ^3B2g -108.5434491512
3 ^3B2g -108.4667943460
1 ^1B3g -108.9467035110
2 ^1B3g -108.4957813879
3 ^1B3g -108.4264356288
1 ^3B3g -108.9961548701
2 ^3B3g -108.5434491512
3 ^3B3g -108.4667943460
1 ^1Au -108.9395136726
2 ^1Au -108.9213425879
3 ^1Au -108.2619226816
1 ^3Au -108.9860055867
2 ^3Au -108.9511670371
3 ^3Au -108.4442411993
Total SCF energy: -108.9043906664
Total RSTAR energy: -109.2447842010
Total CC3 energy: -109.2622980883
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5136868 | 13.97813 | 112741.212 | 0.48 |
| ^1Ag | 2 | 0.5889767 | 16.02687 | 129265.448 | 0.00 |
| ^1Ag | 3 | 0.6154262 | 16.74660 | 135070.437 | 0.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6963778 | 18.94940 | 152837.263 | 4.84 |
| ^3Ag | 2 | 0.8261550 | 22.48082 | 181320.057 | 93.12 |
| ^3Ag | 3 | 0.9475780 | 25.78491 | 207969.330 | 92.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 |
| ^1B3u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 |
| ^1B3u | 3 | 0.6127198 | 16.67295 | 134476.453 | 30.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 |
| ^3B3u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 |
| ^3B3u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 |
| ^1B2u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 |
| ^1B2u | 3 | 0.6127198 | 16.67295 | 134476.449 | 30.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 |
| ^3B2u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 |
| ^3B2u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5889773 | 16.02689 | 129265.571 | 0.00 |
| ^1B1g | 2 | 0.6154247 | 16.74656 | 135070.118 | 0.15 |
| ^1B1g | 3 | 0.6580614 | 17.90676 | 144427.778 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5166753 | 14.05945 | 113397.129 | 0.17 |
| ^3B1g | 2 | 0.5667308 | 15.42153 | 124383.033 | 0.42 |
| ^3B1g | 3 | 0.5921741 | 16.11388 | 129967.183 | 0.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3148524 | 8.56757 | 69102.120 | 96.36 |
| ^1B1u | 2 | 0.4959136 | 13.49449 | 108840.446 | 96.89 |
| ^1B1u | 3 | 0.7571958 | 20.60435 | 166185.269 | 90.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2045902 | 5.56718 | 44902.353 | 99.48 |
| ^3B1u | 2 | 0.2555022 | 6.95257 | 56076.251 | 99.45 |
| ^3B1u | 3 | 0.6605589 | 17.97472 | 144975.914 | 94.62 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 |
| ^1B2g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 |
| ^1B2g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 |
| ^3B2g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 |
| ^3B2g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 |
| ^1B3g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 |
| ^1B3g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 |
| ^3B3g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 |
| ^3B3g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2984521 | 8.12129 | 65502.666 | 97.92 |
| ^1Au | 2 | 0.3148530 | 8.56759 | 69102.256 | 96.36 |
| ^1Au | 3 | 0.8739180 | 23.78052 | 191802.840 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2555012 | 6.95254 | 56076.028 | 99.45 |
| ^3Au | 2 | 0.2860312 | 7.78330 | 62776.591 | 98.96 |
| ^3Au | 3 | 0.7164054 | 19.49438 | 157232.809 | 1.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7486113236
2 ^1Ag -108.6733213646
3 ^1Ag -108.6468718892
1 ^3Ag -108.5659202732
2 ^3Ag -108.4361431123
3 ^3Ag -108.3147200887
1 ^1B3u -108.8014378989
2 ^1B3u -108.6543391061
3 ^1B3u -108.6495782776
1 ^3B3u -108.8645417461
2 ^3B3u -108.7407295287
3 ^3B3u -108.6874455513
1 ^1B2u -108.8014378989
2 ^1B2u -108.6543391062
3 ^1B2u -108.6495782979
1 ^3B2u -108.8645417461
2 ^3B2u -108.7407295287
3 ^3B2u -108.6874455513
1 ^1B1g -108.6733208051
2 ^1B1g -108.6468733409
3 ^1B1g -108.6042367071
1 ^3B1g -108.7456227489
2 ^3B1g -108.6955672861
3 ^3B1g -108.6701240238
1 ^1B1u -108.9474456593
2 ^1B1u -108.7663845210
3 ^1B1u -108.5051022796
1 ^3B1u -109.0577079129
2 ^3B1u -109.0067958852
3 ^3B1u -108.6017392167
1 ^1B2g -108.9671944209
2 ^1B2g -108.5378160854
3 ^1B2g -108.5005871027
1 ^3B2g -109.0159656766
2 ^3B2g -108.5765964190
3 ^3B2g -108.5633863961
1 ^1B3g -108.9671944209
2 ^1B3g -108.5378160854
3 ^1B3g -108.5005871027
1 ^3B3g -109.0159656766
2 ^3B3g -108.5765964190
3 ^3B3g -108.5633863961
1 ^1Au -108.9638459801
2 ^1Au -108.9474450400
3 ^1Au -108.3883800397
1 ^3Au -109.0067969031
2 ^3Au -108.9762668899
3 ^3Au -108.5458926932
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1389.607 283.249
Date and time (Linux) : Wed Oct 9 09:14:27 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 10 seconds
Total wall time used in DALTON: 4 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 09:14:27 2019
Host name : nazare090.cluster
Reference in New Issue View Git Blame Copy Permalink