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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:34:29 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-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-pVTZ
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 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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-pVTZ"
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 1.60000000 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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
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 1.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.076852 0.000000 1.000000 0.000000
IC 20.076852 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25172.22 MHz ( 0.839655 cm-1)
@ Nuclear repulsion energy : 15.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N pz 13 - 14
6 N pz 19 - 20
7 N pz 25 - 26
8 N dxx 27 + 28
9 N dyy 33 + 34
10 N dzz 37 + 38
11 N dxx 39 + 40
12 N dyy 45 + 46
13 N dzz 49 + 50
14 N fxxz 55 - 56
15 N fyyz 65 - 66
16 N fzzz 69 - 70
Symmetry B3u( 2)
17 N px 9 + 10
18 N px 15 + 16
19 N px 21 + 22
20 N dxz 31 - 32
21 N dxz 43 - 44
22 N fxxx 51 + 52
23 N fxyy 57 + 58
24 N fxzz 61 + 62
Symmetry B2u( 3)
25 N py 11 + 12
26 N py 17 + 18
27 N py 23 + 24
28 N dyz 35 - 36
29 N dyz 47 - 48
30 N fxxy 53 + 54
31 N fyyy 63 + 64
32 N fyzz 67 + 68
Symmetry B1g( 4)
33 N dxy 29 + 30
34 N dxy 41 + 42
35 N fxyz 59 - 60
Symmetry B1u( 5)
36 N s 1 - 2
37 N s 3 - 4
38 N s 5 - 6
39 N s 7 - 8
40 N pz 13 + 14
41 N pz 19 + 20
42 N pz 25 + 26
43 N dxx 27 - 28
44 N dyy 33 - 34
45 N dzz 37 - 38
46 N dxx 39 - 40
47 N dyy 45 - 46
48 N dzz 49 - 50
49 N fxxz 55 + 56
50 N fyyz 65 + 66
51 N fzzz 69 + 70
Symmetry B2g( 6)
52 N px 9 - 10
53 N px 15 - 16
54 N px 21 - 22
55 N dxz 31 + 32
56 N dxz 43 + 44
57 N fxxx 51 - 52
58 N fxyy 57 - 58
59 N fxzz 61 - 62
Symmetry B3g( 7)
60 N py 11 - 12
61 N py 17 - 18
62 N py 23 - 24
63 N dyz 35 + 36
64 N dyz 47 + 48
65 N fxxy 53 - 54
66 N fyyy 63 - 64
67 N fyzz 67 - 68
Symmetry Au ( 8)
68 N dxy 29 - 30
69 N dxy 41 - 42
70 N fxyz 59 + 60
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: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.35 seconds
Total CPU time used in HERMIT: 0.37 seconds
Total wall time used in HERMIT: 0.11 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
-15.668964 -1.148624 -0.545599
Huckel EHT eigenvalues for symmetry : 2
-0.569603
Huckel EHT eigenvalues for symmetry : 3
-0.569603
Huckel EHT eigenvalues for symmetry : 5
-15.669651 -0.879286 -0.365475
Huckel EHT eigenvalues for symmetry : 6
-0.447797
Huckel EHT eigenvalues for symmetry : 7
-0.447797
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:34:29 2019
Host name : nazare020.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 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** 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 -108.448490521 1.44D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009911
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.548120655 2.39D-01 -9.96D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012363
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.551618273 5.97D-02 -3.50D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011949
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.552016661 1.19D-02 -3.98D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011495
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.552034438 2.06D-03 -1.78D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011499
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.552034890 5.03D-04 -4.52D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011470
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.552034915 5.83D-05 -2.49D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011474
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.552034915 7.26D-06 -4.23D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011473
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.552034915 6.31D-07 -6.35D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.552034915278 6.31D-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 -15.80980900 -1.16703583 -0.54346211 0.38471233 0.61157315
1.12183229 1.52082468 1.78997991 2.67159117 3.81211113
4.00629310 4.71315958 5.21635115 5.86496551 8.06067576
11.57024567
2 B3u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
4.14638384 4.81241978 5.46160536
3 B2u -0.45094243 0.57172274 1.07935216 2.54754320 3.87896799
4.14638384 4.81241978 5.46160536
4 B1g 1.12183229 4.00629310 4.71315958
5 B1u -15.80930888 -0.93097273 0.15347132 0.48767871 0.77364278
1.33150510 1.88866429 1.94146643 3.57243655 4.34625028
4.83081642 4.93718306 5.64463589 7.61477768 8.72425114
11.77512427
6 B2g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
4.62615460 5.28424355 5.71014026
7 B3g -0.04216757 0.64946391 1.68726848 2.75766320 4.19120180
4.62615460 5.28424355 5.71014026
8 Au 1.33150510 4.34625028 4.83081642
E(LUMO) : -0.04216757 au (symmetry 7)
- E(HOMO) : -0.45094243 au (symmetry 2)
------------------------------------------
gap : 0.40877486 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.155 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.552034915278
@ Nuclear repulsion: 15.312500000000
@ Electronic energy: -123.864534915278
@ Final gradient norm: 0.000000630663
Date and time (Linux) : Wed Oct 9 09:34:30 2019
Host name : nazare020.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 0.7049 -0.0043 0.0027 0.0221 -0.0158 0.0000 0.0048
2 N :s -0.0099 0.6624 0.1816 -0.2392 -0.0509 0.0000 -0.0581
3 N :s 0.0025 0.0074 -0.0007 -0.5762 -0.0911 -0.0000 -0.2418
4 N :s 0.0005 -0.0598 0.0882 2.3220 0.1356 -0.0000 0.7029
5 N :pz -0.0028 -0.0981 0.6478 -0.0706 -0.0089 -0.0000 0.0949
6 N :pz 0.0019 -0.0106 -0.0014 -0.0751 1.1985 0.0000 0.6354
7 N :pz 0.0007 0.0145 -0.0137 0.1321 -1.0165 -0.0000 -0.5006
8 N :dxx 0.0008 -0.0004 0.0017 -0.0639 -0.0050 0.0082 -0.0316
9 N :dyy 0.0008 -0.0004 0.0017 -0.0639 -0.0050 -0.0082 -0.0316
10 N :dzz 0.0008 0.0034 -0.0050 -0.0638 -0.0137 0.0000 -0.0092
11 N :dxx 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 -0.3421 -0.3955
12 N :dyy 0.0014 -0.0012 -0.0002 -0.4150 -0.0460 0.3421 -0.3955
13 N :dzz 0.0015 0.0103 -0.0204 -0.4282 -0.1248 0.0000 0.2171
14 N :fxxz 0.0000 0.0012 -0.0005 0.0064 -0.0767 0.0068 -0.0478
15 N :fyyz 0.0000 0.0012 -0.0005 0.0064 -0.0767 -0.0068 -0.0478
16 N :fzzz -0.0000 -0.0004 0.0009 0.0036 -0.0822 -0.0000 -0.0329
Orbital 8 9 10 11 12 13
1 N :s 0.5585 -0.0407 -0.2652 -0.0000 -0.0000 -0.0904
2 N :s 2.7657 -0.0759 -0.8249 -0.0000 -0.0000 -0.2316
3 N :s -0.9370 -0.0143 0.3395 0.0000 0.0000 0.2289
4 N :s 0.9721 0.0561 0.1701 0.0000 0.0000 -0.1609
5 N :pz 0.0524 -3.1739 0.2954 0.0000 0.0000 0.6262
6 N :pz -0.2161 4.7591 -1.3496 -0.0000 0.0000 -2.8843
7 N :pz -0.0138 0.2569 0.1325 -0.0000 0.0000 0.2962
8 N :dxx -0.1318 0.0062 0.1259 -0.0294 -0.4100 -0.1946
9 N :dyy -0.1318 0.0062 0.1259 0.0294 0.4100 -0.1946
10 N :dzz -0.1378 0.0010 -0.0750 0.0000 0.0000 0.4451
11 N :dxx -0.8107 -0.0840 0.0518 -0.0092 0.1955 0.2409
12 N :dyy -0.8107 -0.0840 0.0518 0.0092 -0.1955 0.2409
13 N :dzz -0.7593 0.0758 0.1609 -0.0000 -0.0000 -0.1938
14 N :fxxz 0.0259 -0.3033 -0.0643 -0.3459 0.0332 0.3350
15 N :fyyz 0.0259 -0.3033 -0.0643 0.3459 -0.0332 0.3350
16 N :fzzz 0.0057 -0.3282 0.3299 0.0000 -0.0000 0.3894
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6209 -0.1777 0.1890 -3.0912 0.3741 -0.0000 0.1182
2 N :px -0.0294 -1.1024 -0.0644 4.7579 -0.6253 0.0000 -0.3735
3 N :px 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
4 N :dxz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
5 N :dxz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
6 N :fxxx 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
7 N :fxyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
8 N :fxzz 0.0047 0.0746 0.0014 -0.3055 0.4671 -0.0000 0.0443
Orbital 8
1 N :px -0.8577
2 N :px 4.8711
3 N :px -0.2479
4 N :dxz 0.0389
5 N :dxz 0.0151
6 N :fxxx -0.6866
7 N :fxyy -0.6866
8 N :fxzz -0.7131
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6209 -0.1777 0.1890 -3.0912 0.3741 0.0000 0.1182
2 N :py -0.0294 -1.1024 -0.0644 4.7579 -0.6253 -0.0000 -0.3735
3 N :py 0.0593 0.8915 -0.0136 0.4034 -0.0245 0.0000 -0.0193
4 N :dyz -0.0050 -0.0019 0.0006 0.0021 -0.0353 -0.0000 0.8258
5 N :dyz -0.0288 0.0524 0.6134 0.0768 0.0874 0.0000 -0.3792
6 N :fxxy 0.0017 0.0774 0.0045 -0.3367 -0.0656 0.4322 0.0403
7 N :fyyy 0.0017 0.0774 0.0045 -0.3367 -0.0656 -0.1441 0.0403
8 N :fyzz 0.0047 0.0746 0.0014 -0.3055 0.4671 0.0000 0.0443
Orbital 8
1 N :py -0.8577
2 N :py 4.8711
3 N :py -0.2479
4 N :dyz 0.0389
5 N :dyz 0.0151
6 N :fxxy -0.6866
7 N :fyyy -0.6866
8 N :fyzz -0.7131
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0164 0.0588 0.8199
2 N :dxy 0.6842 0.0184 -0.3911
3 N :fxyz -0.0136 0.6918 -0.0663
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7047 -0.0002 0.0123 0.0355 -0.1622 -0.0000 0.4404
2 N :s -0.0107 0.7252 -0.2741 -0.0315 -0.7599 -0.0000 2.2576
3 N :s 0.0029 0.0158 -0.0472 -0.4765 -0.6494 0.0000 -1.1432
4 N :s -0.0009 -0.0278 -0.3071 1.8739 5.8596 0.0000 3.6709
5 N :pz -0.0037 0.1610 0.7202 -0.3828 0.1412 0.0000 0.2569
6 N :pz 0.0041 -0.0104 -0.1189 -0.3753 0.6468 -0.0000 -0.2004
7 N :pz 0.0018 -0.0144 0.5189 0.7153 -2.6822 -0.0000 -1.1151
8 N :dxx 0.0008 0.0021 -0.0098 -0.0561 -0.0474 0.0045 -0.1458
9 N :dyy 0.0008 0.0021 -0.0098 -0.0561 -0.0474 -0.0045 -0.1458
10 N :dzz 0.0010 -0.0001 0.0013 -0.0456 -0.0731 -0.0000 -0.1371
11 N :dxx 0.0017 0.0047 -0.0277 -0.3213 -0.5490 -0.3729 -1.0895
12 N :dyy 0.0017 0.0047 -0.0277 -0.3213 -0.5490 0.3729 -1.0895
13 N :dzz 0.0010 0.0014 -0.0270 -0.4494 -0.4659 0.0000 -0.8195
14 N :fxxz -0.0003 0.0005 0.0082 0.0196 -0.0354 -0.0055 0.0138
15 N :fyyz -0.0003 0.0005 0.0082 0.0196 -0.0354 0.0055 0.0138
16 N :fzzz -0.0001 0.0006 0.0080 0.0309 -0.0390 0.0000 0.0268
Orbital 8 9 10 11 12
1 N :s -0.2995 -0.0178 0.0000 0.0000 -0.0680
2 N :s -1.2061 -0.2278 0.0000 0.0000 -0.2874
3 N :s 0.0048 0.1076 -0.0000 -0.0000 0.3111
4 N :s 3.4212 -0.3531 0.0000 -0.0000 -1.8498
5 N :pz -0.9271 2.7248 0.0000 -0.0000 0.2125
6 N :pz 0.8864 -4.1735 -0.0000 0.0000 -0.3582
7 N :pz -1.7758 -0.6352 -0.0000 -0.0000 0.8881
8 N :dxx 0.0278 -0.0071 -0.0903 -0.4081 -0.1946
9 N :dyy 0.0278 -0.0071 0.0903 0.4081 -0.1946
10 N :dzz -0.0027 0.0269 -0.0000 0.0000 0.5230
11 N :dxx -0.3126 0.0941 0.0241 0.2303 0.3947
12 N :dyy -0.3126 0.0941 -0.0241 -0.2303 0.3947
13 N :dzz 0.7629 0.5821 -0.0000 -0.0000 -0.1928
14 N :fxxz -0.0575 0.1013 0.3501 -0.0883 0.1037
15 N :fyyz -0.0575 0.1013 -0.3501 0.0883 0.1037
16 N :fzzz -0.0686 0.2934 0.0000 -0.0000 -0.0112
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
2 N :px -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
3 N :px 0.1677 1.2977 -0.4197 0.2105 0.0000 0.0217 -0.3773
4 N :dxz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
5 N :dxz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
6 N :fxxx 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
7 N :fxyy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
8 N :fxzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
Orbital 8
1 N :px -1.3225
2 N :px 5.5881
3 N :px -0.2555
4 N :dxz 0.1579
5 N :dxz -0.2699
6 N :fxxx -0.7738
7 N :fxyy -0.7738
8 N :fxzz -0.5390
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7028 -0.1708 -0.2021 -3.1916 -0.0000 -0.2167 -0.0438
2 N :py -0.0840 -1.1119 0.3739 4.9215 0.0000 -0.0333 1.1936
3 N :py 0.1677 1.2977 -0.4197 0.2105 -0.0000 0.0217 -0.3773
4 N :dyz 0.0027 0.0084 -0.0056 0.0063 -0.0000 -0.5634 -0.6439
5 N :dyz 0.0112 -0.0031 0.9399 -0.0694 0.0000 0.2393 0.6544
6 N :fxxy 0.0063 0.0744 -0.0278 -0.3194 0.4338 -0.0389 -0.1123
7 N :fyyy 0.0063 0.0744 -0.0278 -0.3194 -0.1446 -0.0389 -0.1123
8 N :fyzz 0.0045 0.0778 -0.0059 -0.3632 -0.0000 0.3698 -0.5233
Orbital 8
1 N :py -1.3225
2 N :py 5.5881
3 N :py -0.2555
4 N :dyz 0.1579
5 N :dyz -0.2699
6 N :fxxy -0.7738
7 N :fyyy -0.7738
8 N :fyzz -0.5390
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0090 -0.1805 0.8162
2 N :dxy 0.7458 0.0482 -0.4606
3 N :fxyz 0.0110 0.7002 0.1767
Total CPU time used in SIRIUS : 0.20 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:34:30 2019
Host name : nazare020.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 -15.8098
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8093
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 : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.2065137621483188
Iter. 1: Coupled cluster CC2 energy : -109.2023692049873631
Iter. 2: Coupled cluster CC2 energy : -109.2497330869706644
Iter. 3: Coupled cluster CC2 energy : -109.2669348695705338
Iter. 4: Coupled cluster CC2 energy : -109.2676712003071913
Iter. 5: Coupled cluster CC2 energy : -109.2678925349259202
Iter. 6: Coupled cluster CC2 energy : -109.2678616683522250
Iter. 7: Coupled cluster CC2 energy : -109.2678737364275889
Iter. 8: Coupled cluster CC2 energy : -109.2678789118383946
Iter. 9: Coupled cluster CC2 energy : -109.2678769744358362
Iter. 10: Coupled cluster CC2 energy : -109.2678775375226934
Iter. 11: Coupled cluster CC2 energy : -109.2678773273081134
Iter. 12: Coupled cluster CC2 energy : -109.2678773350637158
CC2 energy converged to within 0.10D-07 is -109.267877335064
Final 2-norm of the CC vector function: 2.43403282D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total MP2 energy: -109.2065137621
Total CC2 energy: -109.2678773351
+--------------------------------------------+
! 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: 6915
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. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5858227156 15.9410469918
2 0.6267477000 17.0546724666
3 0.6700960993 18.2342424168
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.682054619511447
@@ 1 2 -108.641129635091758
@@ 1 3 -108.597781235723005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4985 %
Double Excitation Contribution : 19.5015 %
||T1||/||T2|| : 2.0317
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 | 41 | | -0.878552 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.101601 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.122118 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.132209 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.206292 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.132210 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.206290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.179442
Printed all double excitations greater than 0.088321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4560 %
Double Excitation Contribution : 11.5440 %
||T1||/||T2|| : 2.7681
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 | 14 | | -0.894799 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | 3378 | 0.077661 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | 3665 | 0.087472 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | 3925 | 0.087474 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | -0.075491 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.077226 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.132176 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | -0.111092 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.077229 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | -0.111092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.188102
Printed all double excitations greater than 0.067953
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4080 %
Double Excitation Contribution : 45.5920 %
||T1||/||T2|| : 1.0924
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 | 14 | | 0.347654 |
| 2 2 | 1 1 | 27 | | 0.418302 |
| 3 3 | 1 1 | 34 | | 0.418299 |
| 5 5 | 2 1 | 42 | | -0.148226 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.282413 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.482182 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.282410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.147524
Printed all double excitations greater than 0.135044
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5358851110 14.5821756486
2 0.6131395237 16.6843751527
3 0.6931226724 18.8608273435
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.731992224034329
@@ 1 2 -108.654737811401844
@@ 1 3 -108.574754662658165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5375 %
Double Excitation Contribution (+/-): 1.7985 % / 3.6640 %
||T1||/||T2|| : 4.1601
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 | 14 | | -0.216428 |
| 5 5 | 1 1 | 41 | | 0.931662 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.066982 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.071880 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.091582 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.066982 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.071880 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.091582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6405 %
Double Excitation Contribution (+/-): 1.3905 % / 1.9690 %
||T1||/||T2|| : 5.3634
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 | 14 | | 0.931203 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.037147 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.041793 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.041793 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.046747 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.045880 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.046747 |
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.045880 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.043586 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.055199 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.055199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0873 %
Double Excitation Contribution (+/-): 14.3965 % / 1.5162 %
||T1||/||T2|| : 2.2988
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 | 14 | | 0.204431 |
| 2 2 | 1 1 | 27 | | -0.613340 |
| 3 3 | 1 1 | 34 | | -0.613340 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.362617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.183398
Printed all double excitations greater than 0.079781
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4533294693 12.3357223642
2 0.6649091786 18.0930991231
3 0.7339004503 19.9704471245
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.814547865714786
@@ 2 2 -108.602968156482802
@@ 2 3 -108.533976884782120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9298 %
Double Excitation Contribution : 25.0702 %
||T1||/||T2|| : 1.7288
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 | 31 | | 0.838918 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.277316 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.230186 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.182374 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | 0.137021 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.137721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.173124
Printed all double excitations greater than 0.100140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8219 %
Double Excitation Contribution : 6.1781 %
||T1||/||T2|| : 3.8970
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 | 15 | | 0.966680 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.062519 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | -0.105656 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | -0.071261 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | -0.114090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193723
Printed all double excitations greater than 0.049712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5316 %
Double Excitation Contribution : 15.4684 %
||T1||/||T2|| : 2.3377
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 | 8 | | -0.854421 |
| 6 5 | 1 1 | 31 | | 0.309522 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.191332 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.168786 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | 0.082417 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.121560 |
| 5 5 2 1 | 14 14 1 1 | 30 14 | 3476 | 0.105143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.183882
Printed all double excitations greater than 0.078660
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4007688969 10.9054764334
2 0.6436292766 17.5140435349
3 0.7143644053 19.4388442999
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.867108438148705
@@ 2 2 -108.624248058442660
@@ 2 3 -108.553512929715325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2098 %
Double Excitation Contribution (+/-): 1.4539 % / 4.3363 %
||T1||/||T2|| : 4.0337
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 | 31 | | 0.957792 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049820 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.085917 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.083501 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.105430 |
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.050015 |
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.065046 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | 0.048759 |
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.072857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194123
Printed all double excitations greater than 0.048126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0587 %
Double Excitation Contribution (+/-): 0.6204 % / 1.3209 %
||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 2 | 1 1 | 15 | | 0.976966 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | -0.045597 |
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | 0.049760 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | -0.031743 |
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | 0.033398 |
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | 0.045627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7736 %
Double Excitation Contribution (+/-): 2.1430 % / 6.0834 %
||T1||/||T2|| : 3.3401
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 | 8 | | -0.902266 |
| 6 5 | 1 1 | 31 | | 0.233388 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.161992 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.115426 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.117325 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.060442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057363
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4533292188 12.3357155462
2 0.6649092738 18.0931017142
3 0.7339029263 19.9705145017
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.814548116268199
@@ 3 2 -108.602968061260867
@@ 3 3 -108.533974408714514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.9300 %
Double Excitation Contribution : 25.0700 %
||T1||/||T2|| : 1.7288
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 | 31 | | 0.838918 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.230182 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.277310 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | 0.137725 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | 0.137020 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.182377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.173124
Printed all double excitations greater than 0.100140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8220 %
Double Excitation Contribution : 6.1780 %
||T1||/||T2|| : 3.8970
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 | 18 | | 0.966681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.062518 |
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | -0.105656 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | -0.114090 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | -0.071259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193723
Printed all double excitations greater than 0.049711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5325 %
Double Excitation Contribution : 15.4675 %
||T1||/||T2|| : 2.3378
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 | 8 | | -0.854436 |
| 7 5 | 1 1 | 31 | | 0.309501 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.168789 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.191319 |
| 5 5 3 1 | 3 14 1 1 | 22 14 | 3468 | 0.105145 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.121561 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | 0.082411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.183883
Printed all double excitations greater than 0.078658
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 31
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 0.4007690246 10.9054799085
2 0.6436289256 17.5140339840
3 0.7143694287 19.4389809917
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.867108310438752
@@ 3 2 -108.624248409430535
@@ 3 3 -108.553507906383942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2098 %
Double Excitation Contribution (+/-): 1.4539 % / 4.3362 %
||T1||/||T2|| : 4.0337
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 | 31 | | 0.957792 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.049823 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.105424 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.085920 |
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.072863 |
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.065039 |
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.050017 |
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.048763 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.083501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194124
Printed all double excitations greater than 0.048125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0587 %
Double Excitation Contribution (+/-): 0.6204 % / 1.3209 %
||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 3 | 1 1 | 18 | | 0.976965 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.049761 |
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.045628 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.031743 |
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.033396 |
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.045598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198049
Printed all double excitations greater than 0.027866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7749 %
Double Excitation Contribution (+/-): 2.1439 % / 6.0812 %
||T1||/||T2|| : 3.3403
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 | 8 | | 0.902274 |
| 7 5 | 1 1 | 31 | | -0.233385 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.117319 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.161931 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | 0.060445 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.115467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191598
Printed all double excitations greater than 0.057359
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6918244514 18.8255009519
2 0.7007423538 19.0681694202
3 0.8169795207 22.2311436296
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.576052883698694
@@ 4 2 -108.567134981309522
@@ 4 3 -108.450897814357731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.9478 %
Double Excitation Contribution : 55.0522 %
||T1||/||T2|| : 0.9036
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 | 14 | | -0.465148 |
| 3 2 | 1 1 | 7 | | -0.465137 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.378517 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.327294 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.378525 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.327302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.134086
Printed all double excitations greater than 0.148394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.3282 %
Double Excitation Contribution : 54.6718 %
||T1||/||T2|| : 0.9105
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 | 14 | | 0.467159 |
| 3 2 | 1 1 | 7 | | -0.467156 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.353217 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.353218 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.353220 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.353220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.134652
Printed all double excitations greater than 0.147881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0156 %
Double Excitation Contribution : 99.9844 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.008832 |
| 3 2 | 5 1 | 11 | | 0.008833 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.499967 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.499963 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.499965 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.499947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002498
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.6990480919 19.0220662092
2 0.6996416406 19.0382174913
3 0.8174107382 22.2428776551
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.568829243190947
@@ 4 2 -108.568235694474936
@@ 4 3 -108.450466596841821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2534 %
Double Excitation Contribution (+/-): 0.8844 % / 19.8623 %
||T1||/||T2|| : 1.9545
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 | 14 | | 0.618542 |
| 3 2 | 1 1 | 7 | | 0.618501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.229250 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.192742 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.229268 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.192755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.178049
Printed all double excitations greater than 0.091097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0613 %
Double Excitation Contribution (+/-): 0.8686 % / 23.0701 %
||T1||/||T2|| : 1.7825
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 | 14 | | -0.605255 |
| 3 2 | 1 1 | 7 | | 0.605180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.262396 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.190705 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.262424 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.190728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.174426
Printed all double excitations greater than 0.097854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0179 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9821 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 15 | | 0.002957 |
| 2 3 | 5 1 | 18 | | 0.008132 |
| 3 2 | 2 1 | 8 | | 0.002963 |
| 3 2 | 5 1 | 11 | | 0.008132 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.458101 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.538413 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.458253 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.538590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002673
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2902802638 7.8989277879
2 0.3448362721 9.3834722896
3 0.4748710173 12.9218977009
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.977597071222618
@@ 5 2 -108.923041062965183
@@ 5 3 -108.793006317800774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6546 %
Double Excitation Contribution : 3.3454 %
||T1||/||T2|| : 5.3751
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 | 29 | | -0.691766 |
| 7 3 | 1 1 | 37 | | 0.691766 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.047184 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.047184 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.049563 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.049563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4589 %
Double Excitation Contribution : 4.5411 %
||T1||/||T2|| : 4.5849
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 | 15 | | 0.672714 |
| 6 2 | 1 1 | 29 | | -0.490123 |
| 7 3 | 1 1 | 37 | | -0.490123 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.068807 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.071673 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.071673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195406
Printed all double excitations greater than 0.042620
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8931 %
Double Excitation Contribution : 7.1069 %
||T1||/||T2|| : 3.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.224017 |
| 5 1 | 1 2 | 15 | | 0.849660 |
| 6 2 | 1 1 | 29 | | 0.245352 |
| 7 3 | 1 1 | 37 | | 0.245352 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114064 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.112769 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.112769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.192762
Printed all double excitations greater than 0.053317
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1639163800 4.4603915935
2 0.2141090413 5.8262033856
3 0.3336949788 9.0803022778
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.103960955098543
@@ 5 2 -109.053768293764406
@@ 5 3 -108.934182356238338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2477 %
Double Excitation Contribution (+/-): 0.2652 % / 0.4871 %
||T1||/||T2|| : 11.4858
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 | 29 | | 0.690604 |
| 7 3 | 1 1 | 37 | | 0.690604 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019092 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.019092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2090 %
Double Excitation Contribution (+/-): 0.2009 % / 0.5900 %
||T1||/||T2|| : 11.1994
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 | 29 | | 0.698039 |
| 7 3 | 1 1 | 37 | | -0.698039 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.019552 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.019864 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.019552 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.019864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4952 %
Double Excitation Contribution (+/-): 0.4944 % / 1.0104 %
||T1||/||T2|| : 8.0903
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 | 15 | | 0.965523 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.043909 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.043909 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.036312 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.036312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024534
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491966321 6.7809852994
2 0.4165212089 11.3341186483
3 0.6493711559 17.6702880180
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.018680702983261
@@ 6 2 -108.851356126116130
@@ 6 3 -108.618506179167767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4608 %
Double Excitation Contribution : 6.5392 %
||T1||/||T2|| : 3.7805
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 | 9 | | 0.954778 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.129143 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.107737 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.053484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193350
Printed all double excitations greater than 0.051144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9636 %
Double Excitation Contribution : 3.0364 %
||T1||/||T2|| : 5.6510
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 | 17 | | 0.970925 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.039982 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | 1386 | -0.035836 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | 1082 | -0.041337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2261 %
Double Excitation Contribution : 20.7739 %
||T1||/||T2|| : 1.9529
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 | | -0.826960 |
| 6 1 | 1 2 | 9 | | 0.235740 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.301576 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.213256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.178018
Printed all double excitations greater than 0.091157
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142508798 5.8300630076
2 0.3725743768 10.1382645129
3 0.6372305439 17.3399251604
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.053626455262332
@@ 6 2 -108.895302958301357
@@ 6 3 -108.630646791162306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1885 %
Double Excitation Contribution (+/-): 0.5631 % / 1.2484 %
||T1||/||T2|| : 7.3623
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 | 9 | | 0.975218 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.041057 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.052408 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030808 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.041214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6606 %
||T1||/||T2|| : 10.6829
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 | 17 | | 0.974766 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 |
| 5 2 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.004316 |
| 5 2 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.004512 |
| 5 2 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008549 |
| 5 2 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.003965 |
| 5 2 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.004784 |
| 5 2 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.004612 |
| 5 2 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008549 |
| 5 2 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 |
| 5 2 1 1 | 2 4 2 2 | 16 11 | (-) 586 | 0.007107 |
| 5 2 1 1 | 4 4 2 2 | 18 11 | (-) 588 | 0.007394 |
| 5 2 1 1 | 6 4 2 2 | 20 11 | (-) 590 | -0.005553 |
| 5 2 1 1 | 1 7 1 2 | 1 14 | (-) 742 | -0.003874 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 |
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 |
| 6 2 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 |
| 6 2 2 1 | 7 3 1 2 | 35 10 | (-) 548 | -0.009084 |
| 6 2 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 |
| 7 2 3 1 | 1 3 1 2 | 37 10 | (-) 550 | -0.014234 |
| 7 2 3 1 | 2 3 1 2 | 38 10 | (-) 551 | 0.007181 |
| 7 2 3 1 | 3 3 1 2 | 39 10 | (-) 552 | 0.008658 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 |
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 |
| 1 2 5 1 | 10 4 1 2 | 54 11 | (-) 624 | -0.005162 |
| 1 2 5 1 | 10 6 1 2 | 54 13 | (-) 738 | 0.004338 |
| 5 1 1 2 | 1 6 1 1 | 1 20 | (-) 1084 | 0.009855 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.017549 |
| 5 1 1 2 | 14 6 1 1 | 14 20 | (+) 1097 | 0.005128 |
| 5 1 1 2 | 9 7 1 1 | 9 21 | (-) 1149 | 0.005437 |
| 5 1 1 2 | 14 7 2 1 | 28 21 | (-) 1168 | 0.004048 |
| 5 1 1 2 | 1 11 2 1 | 15 25 | (-) 1383 | -0.004250 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (+) 1384 | -0.010134 |
| 5 1 1 2 | 2 11 2 1 | 16 25 | (-) 1384 | -0.009592 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (+) 1386 | -0.015410 |
| 5 1 1 2 | 4 11 2 1 | 18 25 | (-) 1386 | -0.017630 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (+) 1387 | 0.007938 |
| 5 1 1 2 | 5 11 2 1 | 19 25 | (-) 1387 | 0.008807 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (+) 1388 | 0.009896 |
| 5 1 1 2 | 6 11 2 1 | 20 25 | (-) 1388 | 0.010012 |
| 5 1 1 2 | 7 11 2 1 | 21 25 | (-) 1389 | 0.003981 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (+) 1426 | -0.004754 |
| 5 1 1 2 | 1 12 1 1 | 1 26 | (-) 1426 | -0.005081 |
| 6 1 2 2 | 7 6 1 1 | 35 20 | (-) 1118 | 0.005804 |
| 6 1 2 2 | 3 7 1 1 | 31 21 | (-) 1171 | 0.007426 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.012054 |
| 7 1 3 2 | 4 5 1 1 | 40 19 | (-) 1066 | 0.005227 |
| 7 1 3 2 | 3 6 1 1 | 39 20 | (-) 1122 | -0.004744 |
| 1 1 5 2 | 3 5 1 1 | 47 19 | (+) 1073 | 0.006518 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | (-) 1079 | -0.003909 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | (-) 1080 | -0.009587 |
| 1 1 5 2 | 12 5 1 1 | 56 19 | (-) 1082 | -0.016007 |
| 1 1 5 2 | 13 5 1 1 | 57 19 | (-) 1083 | 0.008091 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.008191 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (+) 1422 | 0.005899 |
| 1 1 5 2 | 10 11 1 1 | 54 25 | (-) 1422 | 0.006019 |
| 1 1 5 2 | 12 11 1 1 | 56 25 | (-) 1424 | 0.005022 |
| 7 4 3 3 | 1 3 1 1 | 37 30 | (-) 1690 | 0.004147 |
| 5 6 1 5 | 6 3 2 1 | 20 33 | (-) 1844 | 0.003851 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.014107 |
| 6 1 1 1 | 7 3 2 1 | 15 3 | (-) 2261 | -0.004566 |
| 6 1 1 1 | 1 10 1 2 | 1 23 | (+) 3047 | 0.013976 |
| 6 1 1 1 | 2 10 1 2 | 2 23 | (+) 3048 | -0.006491 |
| 6 1 1 1 | 3 10 1 2 | 3 23 | (+) 3049 | -0.007040 |
| 6 1 1 1 | 4 11 2 2 | 12 24 | (-) 3098 | 0.004843 |
| 6 1 1 1 | 5 11 2 2 | 13 24 | (-) 3099 | -0.008580 |
| 6 1 1 1 | 7 11 2 2 | 15 24 | (+) 3101 | -0.006429 |
| 6 1 1 1 | 8 11 2 2 | 16 24 | (+) 3102 | 0.003900 |
| 6 1 1 1 | 6 13 1 2 | 6 26 | (-) 3172 | -0.006706 |
| 6 1 1 1 | 5 13 2 2 | 13 26 | (-) 3179 | -0.008727 |
| 5 1 2 1 | 12 1 1 1 | 28 1 | (-) 2194 | -0.005217 |
| 5 1 2 1 | 5 2 1 2 | 21 15 | (-) 2747 | 0.004856 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (+) 3032 | -0.005221 |
| 5 1 2 1 | 10 9 1 2 | 26 22 | (-) 3032 | -0.005232 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (+) 3033 | 0.005089 |
| 5 1 2 1 | 11 9 1 2 | 27 22 | (-) 3033 | 0.003763 |
| 5 1 2 1 | 12 9 1 2 | 28 22 | (-) 3034 | 0.003732 |
| 5 1 2 1 | 14 9 1 2 | 30 22 | (+) 3036 | 0.003998 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | -0.004610 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.006581 |
| 5 1 2 1 | 10 10 1 2 | 26 23 | (+) 3072 | 0.004738 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (+) 3073 | -0.005253 |
| 5 1 2 1 | 11 10 1 2 | 27 23 | (-) 3073 | -0.004265 |
| 5 1 2 1 | 14 10 1 2 | 30 23 | (+) 3076 | 0.005386 |
| 5 1 2 1 | 9 11 1 2 | 25 24 | (-) 3111 | 0.006591 |
| 5 1 2 1 | 11 12 1 2 | 27 25 | (-) 3153 | 0.008016 |
| 5 1 2 1 | 13 12 1 2 | 29 25 | (+) 3155 | 0.004016 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.010828 |
| 8 1 3 1 | 2 11 1 2 | 32 24 | (-) 3118 | 0.007964 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.004433 |
| 2 1 5 1 | 6 10 1 2 | 39 23 | (-) 3085 | 0.004623 |
| 2 1 5 1 | 7 11 1 2 | 40 24 | (-) 3126 | 0.004880 |
| 2 1 5 1 | 6 12 1 2 | 39 25 | (-) 3165 | -0.005526 |
| 6 2 1 2 | 7 4 2 1 | 15 30 | (-) 3341 | 0.003971 |
| 5 2 2 2 | 11 1 1 1 | 27 27 | (-) 3233 | -0.006466 |
| 5 2 2 2 | 13 3 1 1 | 29 29 | (-) 3315 | -0.004711 |
| 8 2 3 2 | 1 3 1 1 | 31 29 | (-) 3317 | 0.003818 |
| 5 5 2 5 | 5 2 1 1 | 21 42 | (-) 3827 | 0.006466 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.004590 |
| 7 4 1 1 | 8 1 1 1 | 8 1 | (-) 4334 | -0.005329 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (-) 4770 | 0.005283 |
| 7 3 1 2 | 2 7 2 1 | 10 13 | (+) 4816 | -0.005809 |
| 5 3 3 2 | 8 6 1 1 | 27 12 | (+) 4793 | 0.007078 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (+) 4764 | -0.005089 |
| 3 3 5 2 | 5 5 1 1 | 38 11 | (-) 4764 | -0.003763 |
| 8 3 1 1 | 2 3 2 2 | 5 10 | (-) 5476 | 0.004141 |
| 7 3 2 1 | 6 3 1 2 | 12 10 | (+) 5483 | 0.005203 |
| 7 3 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.009484 |
| 7 3 2 1 | 5 4 1 2 | 11 11 | (+) 5507 | 0.004929 |
| 7 3 2 1 | 7 6 1 2 | 13 13 | (-) 5559 | 0.005334 |
| 7 3 2 1 | 4 7 1 2 | 10 14 | (-) 5581 | 0.008029 |
| 6 3 3 1 | 8 5 1 2 | 22 12 | (-) 5543 | 0.006138 |
| 4 3 5 1 | 1 3 1 2 | 23 10 | (-) 5494 | -0.004254 |
| 4 3 5 1 | 2 6 1 2 | 24 13 | (-) 5570 | 0.004159 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.007506 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.003989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5338 %
Double Excitation Contribution (+/-): 0.8428 % / 3.6234 %
||T1||/||T2|| : 4.6250
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 | | -0.935180 |
| 6 1 | 1 2 | 9 | | 0.199516 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.065122 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.114318 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.063448 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.046442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2491966321 6.7809852994
2 0.4165212089 11.3341186483
3 0.6493711559 17.6702880180
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.018680702983261
@@ 7 2 -108.851356126116130
@@ 7 3 -108.618506179167767
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4608 %
Double Excitation Contribution : 6.5392 %
||T1||/||T2|| : 3.7805
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 | 9 | | 0.954778 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.090949 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.107737 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.053484 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.129143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193350
Printed all double excitations greater than 0.051144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9636 %
Double Excitation Contribution : 3.0364 %
||T1||/||T2|| : 5.6510
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 | 20 | | 0.970925 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.036386 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | 1085 | -0.035836 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | 1389 | -0.041337 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.039982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196940
Printed all double excitations greater than 0.034851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.2261 %
Double Excitation Contribution : 20.7739 %
||T1||/||T2|| : 1.9529
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 | | -0.826960 |
| 7 1 | 1 2 | 9 | | 0.235740 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | -0.117471 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.213256 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.301576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.178018
Printed all double excitations greater than 0.091157
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 21
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2142508798 5.8300630076
2 0.3725743768 10.1382645129
3 0.6372305439 17.3399251604
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.053626455262332
@@ 7 2 -108.895302958301357
@@ 7 3 -108.630646791162306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1885 %
Double Excitation Contribution (+/-): 0.5631 % / 1.2484 %
||T1||/||T2|| : 7.3623
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 | 9 | | 0.975218 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.034595 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | 0.032866 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.041214 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.052408 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030808 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.041057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1314 %
Double Excitation Contribution (+/-): 0.2080 % / 0.6606 %
||T1||/||T2|| : 10.6829
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 | 20 | | 0.974766 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.008740 |
| 5 3 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008549 |
| 5 3 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.004316 |
| 5 3 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004512 |
| 5 3 1 1 | 6 1 2 1 | 20 1 | (-) 20 | -0.008549 |
| 5 3 1 1 | 7 1 2 1 | 21 1 | (-) 21 | 0.003965 |
| 5 3 1 1 | 8 1 2 1 | 22 1 | (-) 22 | -0.004784 |
| 5 3 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004612 |
| 5 3 1 1 | 7 3 2 2 | 21 10 | (+) 534 | -0.003980 |
| 5 3 1 1 | 5 4 2 2 | 19 11 | (-) 589 | 0.007107 |
| 5 3 1 1 | 7 4 2 2 | 21 11 | (-) 591 | 0.007394 |
| 5 3 1 1 | 9 4 2 2 | 23 11 | (-) 593 | -0.005553 |
| 5 3 1 1 | 4 7 1 2 | 4 14 | (-) 745 | -0.003874 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (+) 31 | 0.004863 |
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.016659 |
| 6 3 2 1 | 4 1 1 1 | 32 1 | (-) 32 | 0.004329 |
| 6 3 2 1 | 3 4 1 2 | 31 11 | (-) 601 | 0.004034 |
| 7 3 3 1 | 2 3 1 2 | 38 10 | (-) 551 | -0.009084 |
| 7 3 3 1 | 4 3 1 2 | 40 10 | (-) 553 | -0.014234 |
| 7 3 3 1 | 5 3 1 2 | 41 10 | (-) 554 | 0.007181 |
| 7 3 3 1 | 6 3 1 2 | 42 10 | (-) 555 | 0.008658 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | -0.007685 |
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.013118 |
| 1 3 5 1 | 13 4 1 2 | 57 11 | (-) 627 | -0.005162 |
| 1 3 5 1 | 13 6 1 2 | 57 13 | (-) 741 | 0.004338 |
| 5 1 1 3 | 2 3 1 1 | 2 20 | (-) 1085 | -0.017630 |
| 5 1 1 3 | 3 3 1 1 | 3 20 | (-) 1086 | 0.008807 |
| 5 1 1 3 | 4 3 1 1 | 4 20 | (-) 1087 | 0.010012 |
| 5 1 1 3 | 5 3 1 1 | 5 20 | (-) 1088 | 0.003981 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.007506 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.012054 |
| 5 1 1 3 | 2 8 1 1 | 2 25 | (-) 1370 | 0.005227 |
| 5 1 1 3 | 9 8 1 1 | 9 25 | (+) 1377 | 0.006518 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | (-) 1386 | -0.003909 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | (-) 1387 | -0.009587 |
| 5 1 1 3 | 7 8 2 1 | 21 25 | (-) 1389 | -0.016007 |
| 5 1 1 3 | 8 8 2 1 | 22 25 | (-) 1390 | 0.008091 |
| 5 1 1 3 | 9 8 2 1 | 23 25 | (-) 1391 | 0.009855 |
| 5 1 1 3 | 4 9 1 1 | 4 26 | (-) 1429 | -0.004744 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.008191 |
| 5 1 1 3 | 14 9 2 1 | 28 26 | (-) 1453 | 0.005437 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.017549 |
| 6 1 2 3 | 5 8 1 1 | 33 25 | (+) 1401 | 0.005128 |
| 6 1 2 3 | 6 9 1 1 | 34 26 | (-) 1459 | 0.004048 |
| 7 1 3 3 | 2 3 1 1 | 38 20 | (-) 1121 | 0.006019 |
| 7 1 3 3 | 4 3 1 1 | 40 20 | (-) 1123 | 0.005022 |
| 7 1 3 3 | 6 3 1 1 | 42 20 | (-) 1125 | -0.005081 |
| 7 1 3 3 | 4 13 1 1 | 40 30 | (-) 1693 | 0.004147 |
| 1 1 5 3 | 12 2 1 1 | 56 19 | (-) 1082 | -0.004250 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | (-) 1083 | -0.009592 |
| 1 1 5 3 | 13 8 1 1 | 57 25 | (-) 1425 | 0.005804 |
| 1 1 5 3 | 6 9 1 1 | 50 26 | (-) 1475 | 0.007426 |
| 5 7 1 5 | 9 3 2 1 | 23 33 | (-) 1847 | 0.003851 |
| 6 4 1 1 | 7 1 2 1 | 15 1 | (-) 2181 | -0.005329 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (+) 2535 | -0.005089 |
| 6 3 1 2 | 1 4 2 1 | 9 10 | (-) 2535 | -0.003763 |
| 5 3 2 2 | 6 4 1 1 | 22 10 | (-) 2548 | 0.005283 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.014107 |
| 7 1 1 1 | 7 3 2 1 | 15 3 | (-) 3181 | -0.004566 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.010828 |
| 5 1 3 1 | 2 2 1 2 | 21 15 | (-) 3667 | 0.004856 |
| 5 1 3 1 | 6 10 1 2 | 25 23 | (-) 3991 | 0.006466 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (+) 4114 | -0.005221 |
| 5 1 3 1 | 9 13 1 2 | 28 26 | (-) 4114 | -0.005232 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (+) 4115 | -0.005089 |
| 5 1 3 1 | 10 13 1 2 | 29 26 | (-) 4115 | -0.003763 |
| 5 1 3 1 | 11 13 1 2 | 30 26 | (-) 4116 | 0.003732 |
| 5 1 3 1 | 13 13 1 2 | 32 26 | (+) 4118 | 0.003998 |
| 3 1 5 1 | 2 1 1 1 | 35 1 | (-) 3121 | -0.005217 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.004433 |
| 7 2 1 2 | 3 1 1 1 | 3 27 | (+) 4129 | 0.013976 |
| 7 2 1 2 | 4 1 1 1 | 4 27 | (+) 4130 | -0.006491 |
| 7 2 1 2 | 5 1 1 1 | 5 27 | (+) 4131 | -0.007040 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | -0.004610 |
| 7 2 1 2 | 1 2 1 1 | 1 28 | (-) 4167 | 0.004623 |
| 7 2 1 2 | 6 2 2 1 | 14 28 | (-) 4180 | 0.004843 |
| 7 2 1 2 | 7 2 2 1 | 15 28 | (-) 4181 | -0.008580 |
| 7 2 1 2 | 2 3 1 1 | 2 29 | (-) 4208 | 0.004880 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (+) 4247 | 0.005809 |
| 7 2 1 2 | 1 4 1 1 | 1 30 | (-) 4247 | -0.006706 |
| 7 2 1 2 | 8 4 1 1 | 8 30 | (-) 4254 | -0.005526 |
| 7 2 1 2 | 7 4 2 1 | 15 30 | (-) 4261 | -0.008727 |
| 8 2 2 2 | 1 2 1 1 | 17 28 | (+) 4183 | -0.006429 |
| 8 2 2 2 | 2 2 1 1 | 18 28 | (+) 4184 | 0.003900 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.006581 |
| 5 2 3 2 | 9 1 1 1 | 28 27 | (+) 4154 | 0.004738 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (+) 4155 | -0.005253 |
| 5 2 3 2 | 10 1 1 1 | 29 27 | (-) 4155 | -0.004265 |
| 5 2 3 2 | 13 1 1 1 | 32 27 | (+) 4158 | 0.005386 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (+) 4193 | -0.007078 |
| 5 2 3 2 | 8 2 1 1 | 27 28 | (-) 4193 | 0.007964 |
| 5 2 3 2 | 10 3 1 1 | 29 29 | (-) 4235 | 0.008016 |
| 5 2 3 2 | 12 3 1 1 | 31 29 | (+) 4237 | 0.004016 |
| 5 2 3 2 | 10 5 1 1 | 29 31 | (-) 4315 | 0.006466 |
| 5 2 3 2 | 12 7 1 1 | 31 33 | (-) 4397 | -0.004711 |
| 5 2 3 2 | 14 7 1 1 | 33 33 | (-) 4399 | 0.003818 |
| 3 2 5 2 | 1 2 1 1 | 34 28 | (-) 4200 | 0.006591 |
| 8 3 2 3 | 1 1 1 1 | 17 34 | (-) 4423 | 0.003971 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.004590 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.003989 |
| 8 1 1 2 | 1 9 1 1 | 1 23 | (+) 5797 | -0.007938 |
| 8 1 1 2 | 2 9 1 1 | 2 23 | (+) 5798 | -0.009896 |
| 8 1 1 2 | 1 11 1 1 | 1 25 | (-) 5847 | 0.006138 |
| 7 1 2 2 | 3 8 1 1 | 9 22 | (-) 5780 | 0.004141 |
| 7 1 2 2 | 7 9 1 1 | 13 23 | (-) 5809 | -0.009484 |
| 7 1 2 2 | 5 10 1 1 | 11 24 | (+) 5832 | -0.005899 |
| 7 1 2 2 | 8 12 1 1 | 14 26 | (-) 5885 | 0.008029 |
| 6 1 3 2 | 2 8 1 1 | 16 22 | (+) 5787 | 0.005203 |
| 6 1 3 2 | 1 9 1 1 | 15 23 | (+) 5811 | 0.004929 |
| 6 1 3 2 | 1 10 1 1 | 15 24 | (+) 5836 | 0.004754 |
| 6 1 3 2 | 3 11 1 1 | 17 25 | (-) 5863 | 0.005334 |
| 4 1 5 2 | 1 8 1 1 | 23 22 | (+) 5794 | 0.010134 |
| 4 1 5 2 | 2 8 1 1 | 24 22 | (-) 5795 | 0.004254 |
| 4 1 5 2 | 3 8 1 1 | 25 22 | (+) 5796 | 0.015410 |
| 4 1 5 2 | 3 11 1 1 | 25 25 | (-) 5871 | -0.004159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.003728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5338 %
Double Excitation Contribution (+/-): 0.8428 % / 3.6234 %
||T1||/||T2|| : 4.6250
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 | | -0.935180 |
| 7 1 | 1 2 | 9 | | 0.199516 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.068552 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.063448 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.114318 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.065122 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.046442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195483
Printed all double excitations greater than 0.042267
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2584645494 7.0331781577
2 0.2902804343 7.8989324271
3 0.8733343629 23.7646368934
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.009412785690060
@@ 8 2 -108.977596900736941
@@ 8 3 -108.394542972137145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2511 %
Double Excitation Contribution : 2.7489 %
||T1||/||T2|| : 5.9480
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 | 15 | | 0.692958 |
| 7 2 | 1 1 | 7 | | -0.692953 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.042367 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.038867 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.038870 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.042364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6547 %
Double Excitation Contribution : 3.3453 %
||T1||/||T2|| : 5.3752
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 | 15 | | 0.691765 |
| 7 2 | 1 1 | 7 | | 0.691768 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.038095 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.044763 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.044766 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.038089 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.049559 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.049560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3356 %
Double Excitation Contribution : 10.6644 %
||T1||/||T2|| : 2.8943
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 | 16 | | 0.663642 |
| 7 2 | 2 1 | 8 | | 0.663542 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.108624 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.126386 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.126370 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.108644 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.066958 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.066953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.189035
Printed all double excitations greater than 0.065313
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2141075370 5.8261624521
2 0.2546350886 6.9289732304
3 0.8702637907 23.6810823739
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.053769798044954
@@ 8 2 -109.013242246422152
@@ 8 3 -108.397613544321231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2090 %
Double Excitation Contribution (+/-): 0.2010 % / 0.5901 %
||T1||/||T2|| : 11.1990
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 | 15 | | 0.698042 |
| 7 2 | 1 1 | 7 | | 0.698037 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.018099 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.021319 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.021320 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.018099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199207
Printed all double excitations greater than 0.017788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9629 %
Double Excitation Contribution (+/-): 0.2391 % / 0.7981 %
||T1||/||T2|| : 9.7683
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 | 15 | | 0.698899 |
| 7 2 | 1 1 | 7 | | -0.698895 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.024663 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.024667 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.024532 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.024532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0947 %
Double Excitation Contribution (+/-): 0.6144 % / 2.2910 %
||T1||/||T2|| : 5.7810
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 | 16 | | 0.689686 |
| 7 2 | 2 1 | 8 | | 0.689679 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | -0.048895 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | -0.057900 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.057898 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | -0.048897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034090
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.2678773350637158
Iter. 1: Coupled cluster CCSD energy : -108.8588452168097689
Iter. 2: Coupled cluster CCSD energy : -109.0405546435754189
Iter. 3: Coupled cluster CCSD energy : -109.0466939532463897
Iter. 4: Coupled cluster CCSD energy : -109.0573003845242965
Iter. 5: Coupled cluster CCSD energy : -109.0626577333631388
Iter. 6: Coupled cluster CCSD energy : -109.0646553921578885
Iter. 7: Coupled cluster CCSD energy : -109.0652066690890507
Iter. 8: Coupled cluster CCSD energy : -109.0654302219822398
Iter. 9: Coupled cluster CCSD energy : -109.0654553740556025
Iter. 10: Coupled cluster CCSD energy : -109.0654315210805692
Iter. 11: Coupled cluster CCSD energy : -109.0654467312415647
Iter. 12: Coupled cluster CCSD energy : -109.0654423865030509
Iter. 13: Coupled cluster CCSD energy : -109.0654416000017335
Iter. 14: Coupled cluster CCSD energy : -109.0654411747871961
Iter. 15: Coupled cluster CCSD energy : -109.0654408855917268
Iter. 16: Coupled cluster CCSD energy : -109.0654407288928240
Iter. 17: Coupled cluster CCSD energy : -109.0654406626103707
Iter. 18: Coupled cluster CCSD energy : -109.0654407029954172
Iter. 19: Coupled cluster CCSD energy : -109.0654406722142085
Iter. 20: Coupled cluster CCSD energy : -109.0654406653311668
CCSD energy converged to within 0.10D-07 is -109.065440665331
Final 2-norm of the CC vector function: 2.31498981D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.2678773351
Total CCSD energy: -109.0654406653
+--------------------------------------------+
! 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: 6915
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 0.2321535180 6.3172185750
2 0.2963913303 8.0652183646
3 0.3634106478 9.8889067632
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.833287147295067
@@ 1 2 -108.769049335057460
@@ 1 3 -108.702030017534412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9304 %
Double Excitation Contribution : 99.0696 %
||T1||/||T2|| : 0.0969
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 | 27 | | -0.060975 |
| 2 2 | 2 1 | 28 | | 0.021070 |
| 3 3 | 1 1 | 34 | | -0.060974 |
| 3 3 | 2 1 | 35 | | 0.021070 |
| 5 5 | 1 1 | 41 | | 0.023551 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.400426 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.203485 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.400427 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.733625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.019292
Printed all double excitations greater than 0.199067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0250 %
Double Excitation Contribution : 99.9750 %
||T1||/||T2|| : 0.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.011190 |
| 3 3 | 5 1 | 38 | | 0.011190 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283801 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567589 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283790 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283794 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567589 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.003165
Printed all double excitations greater than 0.199975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9415 %
Double Excitation Contribution : 95.0585 %
||T1||/||T2|| : 0.2280
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 | 27 | | -0.147660 |
| 2 2 | 2 1 | 28 | | 0.049084 |
| 3 3 | 1 1 | 34 | | 0.147661 |
| 3 3 | 2 1 | 35 | | -0.049080 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.220167 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.220169 |
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.611212 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.611216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.044459
Printed all double excitations greater than 0.194996
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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 0.4148202204 11.2878323965
2 0.4245240560 11.5518871947
3 0.5376649094 14.6306064272
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.650620444891274
@@ 1 2 -108.640916609312910
@@ 1 3 -108.527775755883539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5375 %
Double Excitation Contribution (+/-): 3.3938 % / 87.0687 %
||T1||/||T2|| : 0.3247
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 | 41 | | -0.298435 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.632798 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.632798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.061766
Printed all double excitations greater than 0.190224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0119 %
Double Excitation Contribution (+/-): 65.2388 % / 32.7493 %
||T1||/||T2|| : 0.1433
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 | 14 | | -0.050926 |
| 1 1 | 2 2 | 15 | | -0.031587 |
| 2 2 | 1 1 | 27 | | 0.044469 |
| 3 3 | 1 1 | 34 | | 0.044469 |
| 5 5 | 1 1 | 41 | | 0.101413 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.254925 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.316296 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.254925 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.316296 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.712654 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.228387 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.228387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.028369
Printed all double excitations greater than 0.197978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5996 %
Double Excitation Contribution (+/-): 0.9336 % / 4.4668 %
||T1||/||T2|| : 4.1854
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 | 14 | | -0.199524 |
| 5 5 | 1 1 | 41 | | 0.928176 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.070510 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.075155 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.070510 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.075155 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.076278 |
| 5 6 2 1 | 1 1 1 1 | 17 1 | (-) 5033 | -0.067067 |
| 5 7 3 1 | 1 1 1 1 | 20 1 | (-) 5907 | -0.067067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046477
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.3375259257 9.1845476455
2 0.3798050261 10.3350204887
3 0.4306513155 11.7186184066
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.727914739615869
@@ 2 2 -108.685635639281145
@@ 2 3 -108.634789349832815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5976 %
Double Excitation Contribution : 84.4024 %
||T1||/||T2|| : 0.4299
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 | 8 | | 0.091383 |
| 6 5 | 1 1 | 31 | | 0.377431 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.689583 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.191890 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.526462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.078988
Printed all double excitations greater than 0.183742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0175
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 | 17 | | 0.007870 |
| 1 2 | 8 1 | 22 | | 0.006608 |
| 2 1 | 5 2 | 12 | | 0.009538 |
| 4 3 | 1 1 | 28 | | 0.007867 |
| 4 3 | 2 1 | 29 | | 0.006608 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476125 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476114 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.476113 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.476114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.003490
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5261 %
Double Excitation Contribution : 93.4739 %
||T1||/||T2|| : 0.2642
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 | 31 | | -0.244068 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.331476 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.803271 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.311265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.051092
Printed all double excitations greater than 0.193364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3004523207 8.1757235354
2 0.3499587977 9.5228633019
3 0.3955647639 10.7638647693
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.764988344627341
@@ 2 2 -108.715481867628327
@@ 2 3 -108.669875901470022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7800 %
Double Excitation Contribution (+/-): 5.0670 % / 93.1531 %
||T1||/||T2|| : 0.1346
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 | 8 | | 0.120576 |
| 2 1 | 2 2 | 9 | | -0.038656 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.627999 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.214953 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.662776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.026683
Printed all double excitations greater than 0.198212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6643 %
Double Excitation Contribution (+/-): 14.5098 % / 29.8259 %
||T1||/||T2|| : 1.1205
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 | 31 | | 0.735600 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.196768 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.372955 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.411648 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.251427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.149217
Printed all double excitations greater than 0.133170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1872 %
Double Excitation Contribution (+/-): 8.6641 % / 15.1487 %
||T1||/||T2|| : 1.7887
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 | 31 | | 0.860810 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.112005 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.281583 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.199834 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.241358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.174571
Printed all double excitations greater than 0.097597
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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 0.3375258416 9.1845453555
2 0.3798049835 10.3350193313
3 0.4306513013 11.7186180188
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.727914823768657
@@ 3 2 -108.685635681816166
@@ 3 3 -108.634789364080746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5976 %
Double Excitation Contribution : 84.4024 %
||T1||/||T2|| : 0.4299
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 | 8 | | 0.091383 |
| 7 5 | 1 1 | 31 | | 0.377430 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.191890 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.689583 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.526463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.078987
Printed all double excitations greater than 0.183742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0304 %
Double Excitation Contribution : 99.9696 %
||T1||/||T2|| : 0.0175
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 | 20 | | 0.007868 |
| 1 3 | 8 1 | 25 | | 0.006608 |
| 3 1 | 5 2 | 12 | | -0.009539 |
| 4 2 | 1 1 | 15 | | -0.007868 |
| 4 2 | 2 1 | 16 | | -0.006608 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.476116 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.476110 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.476115 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.476119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.003490
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5261 %
Double Excitation Contribution : 93.4739 %
||T1||/||T2|| : 0.2642
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 | 31 | | -0.244069 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.331476 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.311264 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.803271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.051092
Printed all double excitations greater than 0.193364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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 0.3004523211 8.1757235461
2 0.3499587955 9.5228632410
3 0.3955645836 10.7638598642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.764988344234439
@@ 3 2 -108.715481869867403
@@ 3 3 -108.669876081730578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7800 %
Double Excitation Contribution (+/-): 5.0670 % / 93.1531 %
||T1||/||T2|| : 0.1346
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 | 8 | | -0.120576 |
| 3 1 | 2 2 | 9 | | 0.038655 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.627978 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.214953 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.662796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.026683
Printed all double excitations greater than 0.198212
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.6643 %
Double Excitation Contribution (+/-): 14.5098 % / 29.8259 %
||T1||/||T2|| : 1.1205
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 | 31 | | 0.735600 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.411633 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.196783 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.372955 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.251443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.149217
Printed all double excitations greater than 0.133170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.1877 %
Double Excitation Contribution (+/-): 8.6642 % / 15.1481 %
||T1||/||T2|| : 1.7887
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 | 31 | | 0.860812 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.199608 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.111779 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.281585 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | 0.241573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.174571
Printed all double excitations greater than 0.097596
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2963911825 8.0652143431
2 0.3634142723 9.8890053903
3 0.3739273729 10.1750814110
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.769049482844224
@@ 4 2 -108.702026393053899
@@ 4 3 -108.691513292417284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0189 %
Double Excitation Contribution : 99.9811 %
||T1||/||T2|| : 0.0138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009732 |
| 3 2 | 5 1 | 11 | | 0.009732 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493536 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493536 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493536 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.002753
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7489 %
Double Excitation Contribution : 97.2511 %
||T1||/||T2|| : 0.1681
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 | 14 | | -0.110132 |
| 2 3 | 2 1 | 15 | | 0.036610 |
| 3 2 | 1 1 | 7 | | -0.110132 |
| 3 2 | 2 1 | 8 | | 0.036610 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.208153 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.475724 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.435990 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.475724 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.435990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.033160
Printed all double excitations greater than 0.197232
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
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 | 14 | | -0.007508 |
| 2 3 | 5 1 | 18 | | -0.005101 |
| 3 2 | 1 1 | 7 | | -0.007508 |
| 3 2 | 5 1 | 11 | | -0.005101 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.468608 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.517561 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.468607 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.517561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.002693
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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 0.2317343457 6.3058123153
2 0.2927012743 7.9648068331
3 0.3889470575 10.5837878189
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.833706319637145
@@ 4 2 -108.772739391055239
@@ 4 3 -108.676493607832782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1793 %
Double Excitation Contribution (+/-): 0.0657 % / 99.7550 %
||T1||/||T2|| : 0.0424
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 | 14 | | 0.027055 |
| 2 3 | 5 1 | 18 | | 0.009470 |
| 3 2 | 1 1 | 7 | | 0.027055 |
| 3 2 | 5 1 | 11 | | 0.009470 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.489236 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.487110 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.489236 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.487110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.008469
Printed all double excitations greater than 0.199821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6134 %
Double Excitation Contribution (+/-): 0.1481 % / 99.2385 %
||T1||/||T2|| : 0.0786
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 | 14 | | -0.053428 |
| 3 2 | 1 1 | 7 | | 0.053428 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.493069 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.482629 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.493069 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.482629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.015663
Printed all double excitations greater than 0.199386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9954 %
Double Excitation Contribution (+/-): 10.0449 % / 83.9597 %
||T1||/||T2|| : 0.2525
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 | 14 | | 0.162069 |
| 2 3 | 2 1 | 15 | | -0.056690 |
| 3 2 | 1 1 | 7 | | -0.162069 |
| 3 2 | 2 1 | 8 | | 0.056690 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.274467 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.403358 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.206092 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.410933 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.403358 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.206089 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.410933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.048971
Printed all double excitations greater than 0.193912
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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 0.1821319129 4.9560614594
2 0.2711035849 7.3771038101
3 0.5641058200 15.3501002021
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.883308752410016
@@ 5 2 -108.794337080404148
@@ 5 3 -108.501334845368334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6568 %
Double Excitation Contribution : 5.3432 %
||T1||/||T2|| : 4.2090
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 | 29 | | -0.683235 |
| 7 3 | 1 1 | 37 | | 0.683235 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.093588 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.093588 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.063146 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.063146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194583
Printed all double excitations greater than 0.046231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9735 %
Double Excitation Contribution : 5.0265 %
||T1||/||T2|| : 4.3468
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 | 15 | | 0.711046 |
| 6 2 | 1 1 | 29 | | -0.456858 |
| 7 3 | 1 1 | 37 | | -0.456858 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.070507 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.056146 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.056146 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.045947 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.045947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194909
Printed all double excitations greater than 0.044840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2719 %
Double Excitation Contribution : 8.7281 %
||T1||/||T2|| : 3.2338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.299734 |
| 5 1 | 1 2 | 15 | | 0.616929 |
| 5 1 | 2 2 | 16 | | 0.322353 |
| 6 2 | 1 1 | 29 | | 0.373658 |
| 7 3 | 1 1 | 37 | | 0.373658 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.112083 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.089239 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.089239 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.100099 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.100099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.191073
Printed all double excitations greater than 0.059087
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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 0.0154796804 0.4212235312
2 0.0968402182 2.6351563844
3 0.2561802451 6.9710190766
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.049960984917234
@@ 5 2 -108.968600447131934
@@ 5 3 -108.809260420225201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4398 %
Double Excitation Contribution (+/-): 0.1564 % / 0.4038 %
||T1||/||T2|| : 13.3232
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 | 29 | | 0.691121 |
| 7 3 | 1 1 | 37 | | 0.691121 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.005127 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.003699 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.005127 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.003699 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008962 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006277 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005682 |
| 7 1 3 1 | 4 2 1 2 | 40 15 | (-) 838 | 0.003010 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008962 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006277 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005682 |
| 1 1 5 1 | 3 2 1 2 | 47 15 | (-) 845 | 0.003010 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.005072 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003807 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.003845 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003188 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005749 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004790 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004280 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003277 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (+) 1529 | -0.003919 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.006639 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (+) 1961 | -0.003919 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003807 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004790 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004280 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003277 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003314 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.003821 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003194 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.008791 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.005072 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.006438 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.008753 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.003790 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.006639 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.003845 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005749 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003188 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004508 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004508 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | 0.003020 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003020 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008314 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003450 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004026 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004026 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005661 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011727 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006367 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004169 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.011727 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004169 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003584 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003433 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003108 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003503 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.007297 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.004953 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003003 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006615 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004615 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004379 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012159 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.011984 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003124 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.012159 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003003 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.007944 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004379 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004599 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008314 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.011727 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003503 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004026 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005661 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004169 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003450 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.011727 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006367 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004169 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003433 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003108 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003584 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004026 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003003 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.012159 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.007297 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006615 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.004953 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | 0.003003 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007944 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004379 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.011984 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.012159 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004615 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004379 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003124 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004599 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008791 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.006438 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.008753 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.003790 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003314 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.003821 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3039 %
Double Excitation Contribution (+/-): 0.0842 % / 0.6118 %
||T1||/||T2|| : 11.9443
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 | 29 | | 0.698216 |
| 7 3 | 1 1 | 37 | | -0.698216 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.023219 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.023219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016686
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0159 %
Double Excitation Contribution (+/-): 0.1512 % / 0.8329 %
||T1||/||T2|| : 10.0310
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 | 15 | | 0.961693 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.029608 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.029608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019840
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.1790579871 4.8724156821
2 0.3111416914 8.4665961079
3 0.5554942742 15.1157681227
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.886382678260091
@@ 6 2 -108.754298973949247
@@ 6 3 -108.509946391094644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5485 %
Double Excitation Contribution : 5.4515 %
||T1||/||T2|| : 4.1646
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 | 9 | | 0.964136 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.111496 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.062040 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.049423 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8126 %
Double Excitation Contribution : 4.1874 %
||T1||/||T2|| : 4.7834
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 | 17 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.050724 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5323 %
Double Excitation Contribution : 45.4677 %
||T1||/||T2|| : 1.0952
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 | | -0.711912 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.492459 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.182355 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.318699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.147692
Printed all double excitations greater than 0.134860
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1332703136 3.6264697084
2 0.2625769512 7.1450823043
3 0.5698069362 15.5052354676
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.932170351686921
@@ 6 2 -108.802863714113784
@@ 6 3 -108.495633729089093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8564 %
Double Excitation Contribution (+/-): 0.1391 % / 1.0045 %
||T1||/||T2|| : 9.2974
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 | 9 | | 0.979461 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.026193 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.036655 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0545 %
Double Excitation Contribution (+/-): 0.1085 % / 0.8370 %
||T1||/||T2|| : 10.2354
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 | 17 | | 0.969987 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.020548 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.020697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5865 %
Double Excitation Contribution (+/-): 0.1831 % / 11.2304 %
||T1||/||T2|| : 2.7860
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 | | -0.921265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.078288 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | -0.132290 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.074928 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.235569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.188241
Printed all double excitations greater than 0.067568
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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 0.1790579871 4.8724156821
2 0.3111416914 8.4665961079
3 0.5554942742 15.1157681227
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.886382678260091
@@ 7 2 -108.754298973949247
@@ 7 3 -108.509946391094658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5485 %
Double Excitation Contribution : 5.4515 %
||T1||/||T2|| : 4.1646
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 | 9 | | 0.964136 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.067181 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.062040 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.049423 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.111496 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.047775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194472
Printed all double excitations greater than 0.046697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8126 %
Double Excitation Contribution : 4.1874 %
||T1||/||T2|| : 4.7834
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 | 20 | | 0.961612 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.044683 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.050724 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.5323 %
Double Excitation Contribution : 45.4677 %
||T1||/||T2|| : 1.0952
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 | | -0.711912 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.182355 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.492459 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.318699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.147692
Printed all double excitations greater than 0.134860
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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 0.1332703136 3.6264697084
2 0.2625769512 7.1450823043
3 0.5698069362 15.5052354676
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.932170351686935
@@ 7 2 -108.802863714113784
@@ 7 3 -108.495633729089093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8564 %
Double Excitation Contribution (+/-): 0.1391 % / 1.0045 %
||T1||/||T2|| : 9.2974
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 | 9 | | 0.979461 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.036655 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.030414 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.026193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0545 %
Double Excitation Contribution (+/-): 0.1085 % / 0.8370 %
||T1||/||T2|| : 10.2354
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 | 20 | | 0.969987 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.021942 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.020548 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.020697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5865 %
Double Excitation Contribution (+/-): 0.1831 % / 11.2304 %
||T1||/||T2|| : 2.7860
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 | | -0.921265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | -0.132290 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.078288 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.074928 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.235569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.188241
Printed all double excitations greater than 0.067568
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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 0.1584276739 4.3110363040
2 0.1821319497 4.9560624595
3 0.7987119720 21.7340583427
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.907012991429255
@@ 8 2 -108.883308715655346
@@ 8 3 -108.266728693350075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3692 %
Double Excitation Contribution : 3.6308 %
||T1||/||T2|| : 5.1519
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 | 15 | | 0.689031 |
| 7 2 | 1 1 | 7 | | -0.689031 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.045945 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.039019 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.039019 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.045945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196336
Printed all double excitations greater than 0.038109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6569 %
Double Excitation Contribution : 5.3431 %
||T1||/||T2|| : 4.2090
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 | 15 | | 0.683236 |
| 7 2 | 1 1 | 7 | | 0.683236 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.047430 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.052555 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.052555 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.047430 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.063145 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.063145 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.050611 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.050611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194584
Printed all double excitations greater than 0.046230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8458 %
Double Excitation Contribution : 24.1542 %
||T1||/||T2|| : 1.7720
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 | 16 | | 0.609835 |
| 7 2 | 2 1 | 8 | | 0.609819 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.162090 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.137204 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.137201 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.162094 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.110149 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.177055 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.177058 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.110151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.174179
Printed all double excitations greater than 0.098294
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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 0.0968402709 2.6351578171
2 0.1381169633 3.7583537543
3 0.7204933258 19.6056207102
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.968600394481030
@@ 8 2 -108.927323702030620
@@ 8 3 -108.344947339490815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3039 %
Double Excitation Contribution (+/-): 0.0842 % / 0.6118 %
||T1||/||T2|| : 11.9444
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 | 15 | | 0.698215 |
| 7 2 | 1 1 | 7 | | 0.698215 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.017577 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.017577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199303
Printed all double excitations greater than 0.016686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8663 %
Double Excitation Contribution (+/-): 0.0983 % / 1.0354 %
||T1||/||T2|| : 9.3384
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 | 15 | | 0.697931 |
| 7 2 | 1 1 | 7 | | -0.697931 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.023684 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | -0.023684 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.031059 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.031059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198863
Printed all double excitations greater than 0.021295
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7112 %
Double Excitation Contribution (+/-): 0.8326 % / 95.4562 %
||T1||/||T2|| : 0.1963
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 | 23 | | 0.049882 |
| 6 3 | 2 1 | 16 | | -0.060523 |
| 7 2 | 2 1 | 8 | | -0.060522 |
| 8 1 | 1 2 | 4 | | -0.160262 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.664683 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.664684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.038529
Printed all double excitations greater than 0.196254
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.0654406653311668
Iter. 1: Coupled cluster CC3 energy : -109.1521302699929805
Iter. 2: Coupled cluster CC3 energy : -109.1214962347452229
Iter. 3: Coupled cluster CC3 energy : -109.1241091574327697
Iter. 4: Coupled cluster CC3 energy : -109.1262792908572692
Iter. 5: Coupled cluster CC3 energy : -109.1273511681879143
Iter. 6: Coupled cluster CC3 energy : -109.1282632720721182
Iter. 7: Coupled cluster CC3 energy : -109.1287866513031872
Iter. 8: Coupled cluster CC3 energy : -109.1288483905023270
Iter. 9: Coupled cluster CC3 energy : -109.1288579908503920
Iter. 10: Coupled cluster CC3 energy : -109.1288528072019659
Iter. 11: Coupled cluster CC3 energy : -109.1288569911016992
Iter. 12: Coupled cluster CC3 energy : -109.1288578557750100
Iter. 13: Coupled cluster CC3 energy : -109.1288590995144574
Iter. 14: Coupled cluster CC3 energy : -109.1288598004769597
Iter. 15: Coupled cluster CC3 energy : -109.1288600612427473
Iter. 16: Coupled cluster CC3 energy : -109.1288601671535901
Iter. 17: Coupled cluster CC3 energy : -109.1288601670633227
CC3 energy converged to within 0.10D-07 is -109.128860167063
Final 2-norm of the CC vector function: 3.41416889D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.0654406653
Total CC3 energy: -109.1288601671
+--------------------------------------------+
! 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: 6915
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= 0.363411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1696738979 4.6170616256
2 0.2452091651 6.6724808024
3 0.2982139862 8.1148153546
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.959186269184642
@@ 1 2 -108.883651001998828
@@ 1 3 -108.830646180889232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6777 %
Double Excitation Contribution : 99.3223 %
||T1||/||T2|| : 0.0826
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 | 27 | | -0.052439 |
| 2 2 | 2 1 | 28 | | 0.018821 |
| 3 3 | 1 1 | 34 | | -0.052439 |
| 3 3 | 2 1 | 35 | | 0.018821 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402070 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223457 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402070 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.016464
Printed all double excitations greater than 0.199321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010967 |
| 3 3 | 5 1 | 38 | | 0.010967 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567044 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283521 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567049 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003102
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3445 %
Double Excitation Contribution : 98.6555 %
||T1||/||T2|| : 0.1167
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 | 27 | | -0.074956 |
| 2 2 | 2 1 | 28 | | 0.028235 |
| 3 3 | 1 1 | 34 | | 0.074956 |
| 3 3 | 2 1 | 35 | | -0.028235 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.509750 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.509748 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | 0.199450 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.199449 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.354262 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.354265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.023190
Printed all double excitations greater than 0.198651
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= 0.298214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171973 4.679631
2 0.247302 6.729434
3 0.300950 8.189278
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= 0.300950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171878 4.677051
2 0.247216 6.727096
3 0.300842 8.186318
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= 0.300842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171882 4.677153
2 0.247220 6.727189
3 0.300846 8.186434
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.828014228421452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6909 %
Double Excitation Contribution : 99.3091 %
||T1||/||T2|| : 0.0834
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 | 27 | | -0.053006 |
| 2 2 | 2 1 | 28 | | 0.018963 |
| 3 3 | 1 1 | 34 | | -0.053006 |
| 3 3 | 2 1 | 35 | | 0.018963 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402230 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223306 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402230 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.016624
Printed all double excitations greater than 0.199308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010976 |
| 3 3 | 5 1 | 38 | | 0.010976 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283520 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567037 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283520 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283519 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567036 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003105
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4414 %
Double Excitation Contribution : 98.5586 %
||T1||/||T2|| : 0.1209
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 | 27 | | -0.077814 |
| 2 2 | 2 1 | 28 | | 0.028981 |
| 3 3 | 1 1 | 34 | | 0.077814 |
| 3 3 | 2 1 | 35 | | -0.028981 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.515469 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.515470 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | 0.345321 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.345320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8853
Printed all single excitations greater than 0.024012
Printed all double excitations greater than 0.198553
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= 0.247220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173707 4.726816
2 0.248869 6.772060
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= 0.248869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173652 4.725322
2 0.248819 6.770704
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.880041373062653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7011 %
Double Excitation Contribution : 99.2989 %
||T1||/||T2|| : 0.0840
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 | 27 | | -0.053432 |
| 2 2 | 2 1 | 28 | | 0.019071 |
| 3 3 | 1 1 | 34 | | -0.053432 |
| 3 3 | 2 1 | 35 | | 0.019071 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402354 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223196 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402354 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.715073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.016746
Printed all double excitations greater than 0.199298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0241 %
Double Excitation Contribution : 99.9759 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 31 | | 0.010982 |
| 3 3 | 5 1 | 38 | | 0.010982 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.283518 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.567033 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.283518 |
| 7 7 2 2 | 1 1 1 1 | 7 7 | 6564 | -0.283517 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.567032 |
| 6 6 3 3 | 1 1 1 1 | 15 15 | 6656 | -0.283517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.003106
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176070 4.791105
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175994 4.789027
Converged root to diff. 0.000076 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.952866666459840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7148 %
Double Excitation Contribution : 99.2852 %
||T1||/||T2|| : 0.0849
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 | 27 | | -0.053996 |
| 2 2 | 2 1 | 28 | | 0.019219 |
| 3 3 | 1 1 | 34 | | -0.053996 |
| 3 3 | 2 1 | 35 | | 0.019219 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | -0.402552 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.223025 |
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.402552 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.714993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.016909
Printed all double excitations greater than 0.199284
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
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= 0.537665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3226080640 8.7786119779
2 0.3415490837 9.2940233429
3 0.5193320664 14.1317443907
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.806252103095176
@@ 1 2 -108.787311083372913
@@ 1 3 -108.609528100686489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3199 %
Double Excitation Contribution (+/-): 3.7529 % / 90.9272 %
||T1||/||T2|| : 0.2370
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 | 41 | | -0.222708 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647238 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.046130
Printed all double excitations greater than 0.194607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2394 %
Double Excitation Contribution (+/-): 63.8552 % / 34.9054 %
||T1||/||T2|| : 0.1120
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 | 14 | | -0.035186 |
| 1 1 | 2 2 | 15 | | -0.022909 |
| 1 1 | 4 2 | 17 | | -0.025764 |
| 5 5 | 1 1 | 41 | | 0.089823 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279564 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354255 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279564 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354255 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.680973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.022265
Printed all double excitations greater than 0.198757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7052 %
Double Excitation Contribution (+/-): 5.8395 % / 14.4553 %
||T1||/||T2|| : 1.9818
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 | 14 | | -0.216571 |
| 5 5 | 1 1 | 41 | | 0.831197 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.112438 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.213576 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.112438 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.213576 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.195035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.178556
Printed all double excitations greater than 0.090099
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= 0.519332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323496 8.802773
2 0.342560 9.321532
3 0.519823 14.145093
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= 0.519823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.323473 8.802145
2 0.342533 9.320801
3 0.519824 14.145124
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.609036406229691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3168 %
Double Excitation Contribution (+/-): 3.6338 % / 91.0494 %
||T1||/||T2|| : 0.2370
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 | 41 | | -0.222577 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.647857 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.647857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.046116
Printed all double excitations greater than 0.194611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2602 %
Double Excitation Contribution (+/-): 63.9813 % / 34.7585 %
||T1||/||T2|| : 0.1130
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 | 14 | | -0.035290 |
| 1 1 | 2 2 | 15 | | -0.023066 |
| 1 1 | 4 2 | 17 | | -0.025677 |
| 5 5 | 1 1 | 41 | | 0.091189 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.279766 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.354585 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.279766 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.354585 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.681733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.022452
Printed all double excitations greater than 0.198736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2443 %
Double Excitation Contribution (+/-): 5.6023 % / 14.1534 %
||T1||/||T2|| : 2.0154
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 | 14 | | -0.216893 |
| 5 5 | 1 1 | 41 | | 0.834461 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.111556 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.210570 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.111555 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.210570 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | -0.192054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.179158
Printed all double excitations greater than 0.088895
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= 0.342533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331296 9.015013
2 0.351448 9.563394
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= 0.351448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330933 9.005140
2 0.351034 9.552111
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= 0.351034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330949 9.005585
2 0.351053 9.552628
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.777807543677937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3014 %
Double Excitation Contribution (+/-): 2.7724 % / 91.9263 %
||T1||/||T2|| : 0.2366
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 | 41 | | -0.221765 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652255 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.046049
Printed all double excitations greater than 0.194626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4535 %
Double Excitation Contribution (+/-): 64.8879 % / 33.6585 %
||T1||/||T2|| : 0.1214
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 | 14 | | -0.036285 |
| 1 1 | 2 2 | 15 | | -0.024299 |
| 1 1 | 4 2 | 17 | | -0.024980 |
| 5 5 | 1 1 | 41 | | 0.102356 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.281161 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.356915 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.281161 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.356916 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.687239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.024112
Printed all double excitations greater than 0.198541
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331765 9.027782
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331733 9.026922
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.797126871451923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3012 %
Double Excitation Contribution (+/-): 2.6907 % / 92.0081 %
||T1||/||T2|| : 0.2366
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 | 41 | | -0.221723 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.652658 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.652666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.046049
Printed all double excitations greater than 0.194627
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.430651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559883399 6.9657970707
2 0.3042270002 8.2784377889
3 0.3512209707 9.5572087765
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.872871827146881
@@ 2 2 -108.824633166884851
@@ 2 3 -108.777639196355693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5302 %
Double Excitation Contribution : 93.4698 %
||T1||/||T2|| : 0.2643
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 | 8 | | 0.071533 |
| 6 5 | 1 1 | 31 | | 0.239535 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713944 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.227541 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.567217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.051108
Printed all double excitations greater than 0.193360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
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 | 17 | | 0.007449 |
| 1 2 | 8 1 | 22 | | 0.005652 |
| 2 1 | 5 2 | 12 | | 0.009547 |
| 4 3 | 1 1 | 28 | | 0.007449 |
| 4 3 | 2 1 | 29 | | 0.005652 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.488030 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.488030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.003290
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9463 %
Double Excitation Contribution : 99.0537 %
||T1||/||T2|| : 0.0977
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 | 8 | | -0.036069 |
| 6 5 | 1 1 | 31 | | -0.084552 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.430019 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.825983 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.225969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.019455
Printed all double excitations greater than 0.199051
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= 0.351221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259922 7.072844
2 0.307975 8.380433
3 0.355056 9.661556
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= 0.355056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259742 7.067934
2 0.307801 8.375679
3 0.354878 9.656709
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= 0.354878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259751 7.068180
2 0.307809 8.375901
3 0.354886 9.656934
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.773974363997254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7710 %
Double Excitation Contribution : 93.2290 %
||T1||/||T2|| : 0.2695
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 | 8 | | 0.072785 |
| 6 5 | 1 1 | 31 | | 0.244034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713555 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.226460 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.566178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.052042
Printed all double excitations greater than 0.193110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
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 | 17 | | 0.007461 |
| 1 2 | 8 1 | 22 | | 0.005688 |
| 2 1 | 5 2 | 12 | | 0.009551 |
| 4 3 | 1 1 | 28 | | 0.007461 |
| 4 3 | 2 1 | 29 | | 0.005688 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487701 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0093 %
Double Excitation Contribution : 98.9907 %
||T1||/||T2|| : 0.1010
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 | 8 | | -0.036525 |
| 6 5 | 1 1 | 31 | | -0.087768 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.427324 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.826180 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.228042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.020092
Printed all double excitations greater than 0.198988
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= 0.307809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261942 7.127795
2 0.309908 8.433020
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= 0.309908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261847 7.125221
2 0.309816 8.430518
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.819044310862267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9082 %
Double Excitation Contribution : 93.0918 %
||T1||/||T2|| : 0.2724
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 | 8 | | 0.073463 |
| 6 5 | 1 1 | 31 | | 0.246566 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713273 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225902 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.565603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.052567
Printed all double excitations greater than 0.192968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
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 | 17 | | 0.007474 |
| 1 2 | 8 1 | 22 | | 0.005708 |
| 2 1 | 5 2 | 12 | | 0.009555 |
| 4 3 | 1 1 | 28 | | 0.007474 |
| 4 3 | 2 1 | 29 | | 0.005708 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | 5455 | -0.487524 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | -0.487524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.003302
Printed all double excitations greater than 0.199973
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263990 7.183525
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263897 7.181013
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.864962797987928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0411 %
Double Excitation Contribution : 92.9589 %
||T1||/||T2|| : 0.2752
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 | 8 | | 0.074122 |
| 6 5 | 1 1 | 31 | | 0.248992 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.713068 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.225342 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.564978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.053070
Printed all double excitations greater than 0.192830
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.395565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159534677 5.8763927810
2 0.2678157745 7.2876379366
3 0.2878100122 7.8317088216
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.912906699365863
@@ 2 2 -108.861044392593428
@@ 2 3 -108.841050154858422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9200 %
Double Excitation Contribution (+/-): 3.8520 % / 94.2280 %
||T1||/||T2|| : 0.1399
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 | 8 | | 0.101168 |
| 2 1 | 2 2 | 9 | | -0.038237 |
| 6 5 | 1 1 | 31 | | -0.080180 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640629 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.665238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.027713
Printed all double excitations greater than 0.198071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5414 %
Double Excitation Contribution (+/-): 33.5219 % / 52.9367 %
||T1||/||T2|| : 0.3958
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 | 31 | | 0.361443 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.208120 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.568633 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.580198 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.350696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.073597
Printed all double excitations greater than 0.185966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1690 %
Double Excitation Contribution (+/-): 0.1358 % / 99.6952 %
||T1||/||T2|| : 0.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.023392 |
| 1 2 | 8 1 | 22 | | -0.009476 |
| 2 1 | 5 2 | 12 | | 0.018789 |
| 4 3 | 1 1 | 28 | | -0.023393 |
| 4 3 | 2 1 | 29 | | -0.009477 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490560 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490569 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490569 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.008222
Printed all double excitations greater than 0.199831
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= 0.287810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221118 6.016926
2 0.273777 7.449860
3 0.292975 7.972258
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= 0.292975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220883 6.010540
2 0.273514 7.442693
3 0.292740 7.965866
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= 0.292740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220894 6.010833
2 0.273525 7.442984
3 0.292751 7.966158
Converged root to diff. -0.000011 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.836109235942629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8483 %
Double Excitation Contribution (+/-): 3.8878 % / 94.2639 %
||T1||/||T2|| : 0.1372
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 | 8 | | 0.103116 |
| 2 1 | 2 2 | 9 | | -0.038276 |
| 6 5 | 1 1 | 31 | | -0.072686 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640870 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.027191
Printed all double excitations greater than 0.198143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4010 %
Double Excitation Contribution (+/-): 33.1012 % / 52.4978 %
||T1||/||T2|| : 0.4102
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 | 31 | | 0.372738 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209094 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.565056 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577571 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.075897
Printed all double excitations greater than 0.185039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1714 %
Double Excitation Contribution (+/-): 0.1354 % / 99.6931 %
||T1||/||T2|| : 0.0414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 17 | | -0.023625 |
| 1 2 | 8 1 | 22 | | -0.009508 |
| 2 1 | 5 2 | 12 | | 0.018814 |
| 4 3 | 1 1 | 28 | | -0.023625 |
| 4 3 | 2 1 | 29 | | -0.009508 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.490433 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.490435 |
| 4 7 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.490436 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.490434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.008281
Printed all double excitations greater than 0.199828
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= 0.273525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221764 6.034517
2 0.274517 7.469985
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= 0.274517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221720 6.033301
2 0.274473 7.468781
Converged root to diff. 0.000044 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.854387492961436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8396 %
Double Excitation Contribution (+/-): 3.8939 % / 94.2665 %
||T1||/||T2|| : 0.1369
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 | 8 | | 0.103473 |
| 2 1 | 2 2 | 9 | | -0.038288 |
| 6 5 | 1 1 | 31 | | -0.071529 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640899 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.027126
Printed all double excitations greater than 0.198152
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5407 %
Double Excitation Contribution (+/-): 33.0341 % / 52.4253 %
||T1||/||T2|| : 0.4125
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 | 31 | | 0.374538 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.209239 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.564481 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.577127 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.348096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.076264
Printed all double excitations greater than 0.184888
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224034 6.096276
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223935 6.093580
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.904925199616528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8135 %
Double Excitation Contribution (+/-): 3.9056 % / 94.2810 %
||T1||/||T2|| : 0.1359
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 | 8 | | 0.104303 |
| 2 1 | 2 2 | 9 | | -0.038310 |
| 6 5 | 1 1 | 31 | | -0.068325 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.640999 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.664521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.026933
Printed all double excitations greater than 0.198178
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
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= 0.430651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559883407 6.9657970933
2 0.3042270009 8.2784378083
3 0.3512209714 9.5572087961
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.872871826316057
@@ 3 2 -108.824633166172703
@@ 3 3 -108.777639195637278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.5302 %
Double Excitation Contribution : 93.4698 %
||T1||/||T2|| : 0.2643
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 | 8 | | 0.071533 |
| 7 5 | 1 1 | 31 | | 0.239535 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.227541 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713944 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.567217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.051108
Printed all double excitations greater than 0.193360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0271 %
Double Excitation Contribution : 99.9729 %
||T1||/||T2|| : 0.0165
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 | 20 | | 0.007449 |
| 1 3 | 8 1 | 25 | | 0.005652 |
| 3 1 | 5 2 | 12 | | -0.009547 |
| 4 2 | 1 1 | 15 | | -0.007449 |
| 4 2 | 2 1 | 16 | | -0.005652 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.488030 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.488030 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.488030 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.488030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.003290
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9463 %
Double Excitation Contribution : 99.0537 %
||T1||/||T2|| : 0.0977
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 | 8 | | -0.036069 |
| 7 5 | 1 1 | 31 | | -0.084552 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.430019 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.225969 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.825983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.019455
Printed all double excitations greater than 0.199051
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= 0.351221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259922 7.072844
2 0.307975 8.380433
3 0.355056 9.661556
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= 0.355056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259742 7.067934
2 0.307801 8.375679
3 0.354878 9.656709
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= 0.354878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.259751 7.068180
2 0.307809 8.375901
3 0.354886 9.656934
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.773974363999741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7710 %
Double Excitation Contribution : 93.2290 %
||T1||/||T2|| : 0.2695
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 | 8 | | 0.072785 |
| 7 5 | 1 1 | 31 | | 0.244034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.226460 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713555 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.566178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.052042
Printed all double excitations greater than 0.193110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0272 %
Double Excitation Contribution : 99.9728 %
||T1||/||T2|| : 0.0165
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 | 20 | | 0.007461 |
| 1 3 | 8 1 | 25 | | 0.005688 |
| 3 1 | 5 2 | 12 | | -0.009551 |
| 4 2 | 1 1 | 15 | | -0.007461 |
| 4 2 | 2 1 | 16 | | -0.005688 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487701 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487701 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487701 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.003297
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0093 %
Double Excitation Contribution : 98.9907 %
||T1||/||T2|| : 0.1010
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 | 8 | | -0.036525 |
| 7 5 | 1 1 | 31 | | -0.087768 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.427324 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.228042 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | -0.826180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.020092
Printed all double excitations greater than 0.198988
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= 0.307809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261942 7.127795
2 0.309908 8.433020
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= 0.309908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.261847 7.125221
2 0.309816 8.430518
Converged root to diff. 0.000092 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.819044310862225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9082 %
Double Excitation Contribution : 93.0918 %
||T1||/||T2|| : 0.2724
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 | 8 | | 0.073463 |
| 7 5 | 1 1 | 31 | | 0.246566 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225902 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713273 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.565603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.052567
Printed all double excitations greater than 0.192968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
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 | 20 | | 0.007474 |
| 1 3 | 8 1 | 25 | | 0.005708 |
| 3 1 | 5 2 | 12 | | -0.009555 |
| 4 2 | 1 1 | 15 | | -0.007474 |
| 4 2 | 2 1 | 16 | | -0.005708 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.487524 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.487524 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.487524 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | 5775 | 0.487524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.003302
Printed all double excitations greater than 0.199973
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.261847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263990 7.183525
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263897 7.181013
Converged root to diff. 0.000092 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.864962797987928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0411 %
Double Excitation Contribution : 92.9589 %
||T1||/||T2|| : 0.2752
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 | 8 | | 0.074122 |
| 7 5 | 1 1 | 31 | | 0.248992 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.225342 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.713068 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.564978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.053070
Printed all double excitations greater than 0.192830
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
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= 0.395565
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159534577 5.8763925077
2 0.2678157496 7.2876372598
3 0.3309632916 9.0059692867
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.912906709407878
@@ 3 2 -108.861044417465223
@@ 3 3 -108.797896875478472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9200 %
Double Excitation Contribution (+/-): 3.8520 % / 94.2280 %
||T1||/||T2|| : 0.1399
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 | 8 | | -0.101168 |
| 3 1 | 2 2 | 9 | | 0.038237 |
| 7 5 | 1 1 | 31 | | 0.080181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640629 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.665238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.027713
Printed all double excitations greater than 0.198071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5413 %
Double Excitation Contribution (+/-): 33.5219 % / 52.9368 %
||T1||/||T2|| : 0.3958
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 | 31 | | 0.361442 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.580198 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208119 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.568634 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.350696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.073597
Printed all double excitations greater than 0.185966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0436 %
Double Excitation Contribution (+/-): 0.7923 % / 97.1641 %
||T1||/||T2|| : 0.1444
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 | 18 | | 0.042411 |
| 3 1 | 1 2 | 8 | | -0.065492 |
| 7 5 | 1 1 | 31 | | -0.112623 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.409195 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.258615 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.813407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.028591
Printed all double excitations greater than 0.197946
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= 0.330963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219115 5.962424
2 0.271471 7.387108
3 0.334104 9.091438
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= 0.334104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218965 5.958346
2 0.271303 7.382522
3 0.333957 9.087431
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= 0.333957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218972 5.958538
2 0.271310 7.382714
3 0.333964 9.087612
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.794896561589070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8737 %
Double Excitation Contribution (+/-): 3.8755 % / 94.2508 %
||T1||/||T2|| : 0.1382
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 | 8 | | -0.102361 |
| 3 1 | 2 2 | 9 | | 0.038249 |
| 7 5 | 1 1 | 31 | | 0.075538 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640786 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.027377
Printed all double excitations greater than 0.198117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0590 %
Double Excitation Contribution (+/-): 33.2694 % / 52.6716 %
||T1||/||T2|| : 0.4045
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 | 31 | | 0.368283 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.578604 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.208774 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.566492 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.349320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.074991
Printed all double excitations greater than 0.185409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3664 %
Double Excitation Contribution (+/-): 0.8496 % / 96.7840 %
||T1||/||T2|| : 0.1557
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 | 18 | | 0.043727 |
| 3 1 | 1 2 | 8 | | -0.066367 |
| 7 5 | 1 1 | 31 | | -0.125061 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.408742 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.256247 |
| 6 5 3 2 | 5 7 1 1 | 19 23 | (-) 5775 | -0.812123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.030766
Printed all double excitations greater than 0.197619
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= 0.271310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221863 6.037186
2 0.274632 7.473121
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= 0.274632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221713 6.033126
2 0.274464 7.468547
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= 0.274464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221721 6.033332
2 0.274472 7.468751
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.854388623005832
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8377 %
Double Excitation Contribution (+/-): 3.8955 % / 94.2669 %
||T1||/||T2|| : 0.1368
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 | 8 | | -0.103443 |
| 3 1 | 2 2 | 9 | | 0.038275 |
| 7 5 | 1 1 | 31 | | 0.071446 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.640927 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.027112
Printed all double excitations greater than 0.198154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5486 %
Double Excitation Contribution (+/-): 33.0281 % / 52.4233 %
||T1||/||T2|| : 0.4126
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 | 31 | | 0.374644 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.577113 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.209230 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.564430 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.348085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.076285
Printed all double excitations greater than 0.184880
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224034 6.096276
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223935 6.093580
Converged root to diff. 0.000099 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.904925200299871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8134 %
Double Excitation Contribution (+/-): 3.9062 % / 94.2804 %
||T1||/||T2|| : 0.1359
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 | 8 | | -0.104304 |
| 3 1 | 2 2 | 9 | | 0.038310 |
| 7 5 | 1 1 | 31 | | 0.068317 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.641005 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.664511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.026933
Printed all double excitations greater than 0.198178
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
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= 0.373927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2448623856 6.6630444531
2 0.2977576126 8.1023967970
3 0.3105769957 8.4512299569
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.883997781466050
@@ 4 2 -108.831102554494763
@@ 4 3 -108.818283171356811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009537 |
| 3 2 | 5 1 | 11 | | 0.009537 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493191 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493191 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493191 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.002698
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7140 %
Double Excitation Contribution : 99.2860 %
||T1||/||T2|| : 0.0848
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 | 14 | | -0.054596 |
| 2 3 | 2 1 | 15 | | 0.020606 |
| 3 2 | 1 1 | 7 | | -0.054596 |
| 3 2 | 2 1 | 8 | | 0.020606 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.293005 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.633757 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.633757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.016899
Printed all double excitations greater than 0.199285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6569 %
Double Excitation Contribution : 99.3431 %
||T1||/||T2|| : 0.0813
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 | 14 | | -0.053473 |
| 2 3 | 2 1 | 15 | | 0.018746 |
| 3 2 | 1 1 | 7 | | -0.053473 |
| 3 2 | 2 1 | 8 | | 0.018746 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.661820 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.661820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.016210
Printed all double excitations greater than 0.199342
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= 0.310577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246913 6.718853
2 0.300446 8.175538
3 0.312805 8.511859
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= 0.312805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246843 6.716927
2 0.300356 8.173095
3 0.312728 8.509764
Converged root to diff. 0.000077 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.816132084532740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009546 |
| 3 2 | 5 1 | 11 | | 0.009546 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493186 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493186 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493186 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.002700
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7647 %
Double Excitation Contribution : 99.2353 %
||T1||/||T2|| : 0.0878
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 | 14 | | -0.056648 |
| 2 3 | 2 1 | 15 | | 0.021142 |
| 3 2 | 1 1 | 7 | | -0.056648 |
| 3 2 | 2 1 | 8 | | 0.021142 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289904 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.632044 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.632044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.017489
Printed all double excitations greater than 0.199234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6511 %
Double Excitation Contribution : 99.3489 %
||T1||/||T2|| : 0.0810
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 | 14 | | -0.053287 |
| 2 3 | 2 1 | 15 | | 0.018542 |
| 3 2 | 1 1 | 7 | | -0.053287 |
| 3 2 | 2 1 | 8 | | 0.018542 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.659893 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.659893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.016138
Printed all double excitations greater than 0.199348
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= 0.300356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247235 6.727608
2 0.300861 8.186835
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= 0.300861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247219 6.727175
2 0.300840 8.186281
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.828019864532564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009545 |
| 3 2 | 5 1 | 11 | | 0.009545 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493185 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493185 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493185 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.002700
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7751 %
Double Excitation Contribution : 99.2249 %
||T1||/||T2|| : 0.0884
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 | 14 | | -0.057060 |
| 2 3 | 2 1 | 15 | | 0.021252 |
| 3 2 | 1 1 | 7 | | -0.057060 |
| 3 2 | 2 1 | 8 | | 0.021252 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.289425 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.631614 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.631614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.017608
Printed all double excitations greater than 0.199223
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248869 6.772059
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248819 6.770698
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.880041579209617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0182 %
Double Excitation Contribution : 99.9818 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 18 | | -0.009552 |
| 3 2 | 5 1 | 11 | | 0.009552 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.493182 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.493182 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.493182 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.493182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.002702
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
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= 0.388947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1724915004 4.6937324904
2 0.2249582623 6.1214257079
3 0.3275863061 8.9140768376
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.956368666660708
@@ 4 2 -108.903901904715966
@@ 4 3 -108.801273860948825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1891 %
Double Excitation Contribution (+/-): 0.0612 % / 99.7497 %
||T1||/||T2|| : 0.0435
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 | 14 | | 0.028230 |
| 2 3 | 5 1 | 18 | | 0.009276 |
| 3 2 | 1 1 | 7 | | 0.028230 |
| 3 2 | 5 1 | 11 | | 0.009276 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.482977 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490730 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.482977 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.008697
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5270 %
Double Excitation Contribution (+/-): 0.2014 % / 99.2715 %
||T1||/||T2|| : 0.0728
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 | 14 | | -0.049661 |
| 3 2 | 1 1 | 7 | | 0.049661 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.461778 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.505377 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.461778 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.505377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.014520
Printed all double excitations greater than 0.199472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1922 %
Double Excitation Contribution (+/-): 10.7281 % / 87.0797 %
||T1||/||T2|| : 0.1497
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 | 14 | | 0.095690 |
| 2 3 | 2 1 | 15 | | -0.039047 |
| 3 2 | 1 1 | 7 | | -0.095690 |
| 3 2 | 2 1 | 8 | | 0.039047 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.401913 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.426073 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216346 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.346483 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.426074 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216346 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.346483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.029612
Printed all double excitations greater than 0.197796
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= 0.327586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174678 4.753219
2 0.227507 6.190771
3 0.330169 8.984353
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= 0.330169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174587 4.750759
2 0.227403 6.187957
3 0.330063 8.981480
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= 0.330063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174591 4.750860
2 0.227408 6.188073
3 0.330067 8.981590
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.798792796564669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1886 %
Double Excitation Contribution (+/-): 0.0612 % / 99.7503 %
||T1||/||T2|| : 0.0435
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 | 14 | | 0.028174 |
| 2 3 | 5 1 | 18 | | 0.009285 |
| 3 2 | 1 1 | 7 | | 0.028174 |
| 3 2 | 5 1 | 11 | | 0.009285 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483051 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490665 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483051 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.008684
Printed all double excitations greater than 0.199811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5279 %
Double Excitation Contribution (+/-): 0.1971 % / 99.2751 %
||T1||/||T2|| : 0.0728
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 | 14 | | -0.049691 |
| 3 2 | 1 1 | 7 | | 0.049691 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.462954 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.504554 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.462954 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.504554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.014531
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2999 %
Double Excitation Contribution (+/-): 10.7420 % / 86.9581 %
||T1||/||T2|| : 0.1534
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 | 14 | | 0.098236 |
| 2 3 | 2 1 | 15 | | -0.039557 |
| 3 2 | 1 1 | 7 | | -0.098236 |
| 3 2 | 2 1 | 8 | | 0.039557 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | -0.396170 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.425468 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (+) 4643 | 0.216418 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.349471 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.425468 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (+) 5099 | -0.216418 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.349471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.030331
Printed all double excitations greater than 0.197687
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= 0.227408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178027 4.844362
2 0.231383 6.296259
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= 0.231383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177898 4.840854
2 0.231236 6.292261
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= 0.231236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177903 4.840984
2 0.231242 6.292409
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.897618386671141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1880 %
Double Excitation Contribution (+/-): 0.0609 % / 99.7511 %
||T1||/||T2|| : 0.0434
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 | 14 | | 0.028115 |
| 2 3 | 5 1 | 18 | | 0.009297 |
| 3 2 | 1 1 | 7 | | 0.028115 |
| 3 2 | 5 1 | 11 | | 0.009297 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483356 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490381 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483356 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.008671
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5298 %
Double Excitation Contribution (+/-): 0.1906 % / 99.2796 %
||T1||/||T2|| : 0.0730
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 | 14 | | -0.049769 |
| 3 2 | 1 1 | 7 | | 0.049769 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.464802 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.503238 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.464802 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.503238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.014558
Printed all double excitations greater than 0.199469
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179592 4.886945
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179539 4.885509
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.949321013398929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1877 %
Double Excitation Contribution (+/-): 0.0609 % / 99.7514 %
||T1||/||T2|| : 0.0434
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 | 14 | | 0.028084 |
| 2 3 | 5 1 | 18 | | 0.009303 |
| 3 2 | 1 1 | 7 | | 0.028084 |
| 3 2 | 5 1 | 11 | | 0.009303 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.483420 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.490319 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.483420 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.490319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.008664
Printed all double excitations greater than 0.199812
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
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= 0.564106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0763373290 2.0772443878
2 0.1099646709 2.9922909098
3 0.3893814308 10.5956077188
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.052522838106597
@@ 5 2 -109.018895496147977
@@ 5 3 -108.739478736223120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7475 %
Double Excitation Contribution : 3.2525 %
||T1||/||T2|| : 5.4539
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 | 15 | | 0.236344 |
| 6 2 | 1 1 | 29 | | -0.667081 |
| 7 3 | 1 1 | 37 | | -0.667081 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.036300 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.036300 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061045 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196721
Printed all double excitations greater than 0.036070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5369 %
Double Excitation Contribution : 3.4631 %
||T1||/||T2|| : 5.2797
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 | 29 | | -0.693398 |
| 7 3 | 1 1 | 37 | | 0.693398 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073821 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4952 %
Double Excitation Contribution : 7.5048 %
||T1||/||T2|| : 3.5107
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 | 15 | | 0.914187 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.114401 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.063414 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.057484 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.057484 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.063414 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.073841 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.073841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.192349
Printed all double excitations greater than 0.054790
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= 0.389381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128376 3.493301
2 0.136188 3.705862
3 0.410738 11.176745
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= 0.410738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126472 3.441482
2 0.130516 3.551522
3 0.408326 11.111119
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= 0.408326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126688 3.447358
2 0.131176 3.569490
3 0.408604 11.118676
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= 0.408604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126664 3.446699
2 0.131107 3.567606
3 0.408576 11.117907
Converged root to diff. 0.000028 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.720284587858956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3787 %
Double Excitation Contribution : 3.6213 %
||T1||/||T2|| : 5.1589
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 | 29 | | -0.692584 |
| 7 3 | 1 1 | 37 | | 0.692584 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.073488 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.073488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196345
Printed all double excitations greater than 0.038059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7045 %
Double Excitation Contribution : 3.2955 %
||T1||/||T2|| : 5.4171
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 | 15 | | 0.329105 |
| 6 2 | 1 1 | 29 | | -0.646419 |
| 7 3 | 1 1 | 37 | | -0.646419 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.037648 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.037648 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061917 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196677
Printed all double excitations greater than 0.036307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3235 %
Double Excitation Contribution : 7.6765 %
||T1||/||T2|| : 3.4680
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 | 15 | | 0.890729 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.116633 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.066434 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.066434 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | 3717 | 0.077972 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | 5351 | 0.077972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9099
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055413
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= 0.131107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146456 3.985277
2 0.184036 5.007880
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= 0.184036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143352 3.900795
2 0.176588 4.805214
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= 0.176588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143804 3.913114
2 0.177692 4.835235
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= 0.177692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143740 3.911370
2 0.177528 4.830775
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= 0.177528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143750 3.911629
2 0.177549 4.831349
Converged root to diff. -0.000021 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.951311370434595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1848 %
Double Excitation Contribution : 3.8152 %
||T1||/||T2|| : 5.0210
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 | 29 | | -0.691587 |
| 7 3 | 1 1 | 37 | | 0.691587 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.041652 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.041652 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072862 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4825 %
Double Excitation Contribution : 3.5175 %
||T1||/||T2|| : 5.2373
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 | 15 | | 0.429797 |
| 6 2 | 1 1 | 29 | | -0.615055 |
| 7 3 | 1 1 | 37 | | -0.615055 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.042627 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.039626 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.039626 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.061201 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.061201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037510
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145738 3.965721
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145625 3.962653
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145625
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145631 3.962823
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.983229109064695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1624 %
Double Excitation Contribution : 3.8376 %
||T1||/||T2|| : 5.0058
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 | 29 | | -0.691471 |
| 7 3 | 1 1 | 37 | | 0.691471 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.042665 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | 0.042665 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | -0.072775 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.072775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039180
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
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= 0.256180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0265680900 0.7229545052
2 0.0794409784 2.1616989851
3 0.2452222821 6.6728377359
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.102292077046883
@@ 5 2 -109.049419188669987
@@ 5 3 -108.883637884934060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3683 %
Double Excitation Contribution (+/-): 0.1449 % / 0.4868 %
||T1||/||T2|| : 12.5419
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 | 29 | | 0.694544 |
| 7 3 | 1 1 | 37 | | 0.694544 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004909 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004909 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008754 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006284 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008754 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006284 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009503 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005746 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004062 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005888 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005129 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004624 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010872 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005129 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004624 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003559 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004424 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003586 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009503 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004452 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009421 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004318 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010872 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004062 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005888 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005746 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004326 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004326 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008719 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003897 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004219 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004219 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005786 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012677 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004306 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012677 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004306 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003796 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003953 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003610 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003843 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003470 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006825 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005116 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006645 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004507 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013095 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013095 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008313 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004507 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008719 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012677 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003843 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003470 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004219 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005786 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004306 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003897 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012677 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004306 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003953 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003610 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003796 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004219 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013095 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006825 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006645 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005116 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008313 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004507 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013095 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004507 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004452 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009421 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004318 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003559 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004424 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3865 %
Double Excitation Contribution (+/-): 0.0976 % / 0.5160 %
||T1||/||T2|| : 12.7275
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 | 29 | | 0.700870 |
| 7 3 | 1 1 | 37 | | -0.700870 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004519 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004519 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008007 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005466 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006130 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008007 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005466 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006130 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.008981 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007238 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005609 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003887 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012857 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005129 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004067 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004654 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005055 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004291 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005301 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009085 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005110 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003887 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004291 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005301 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004654 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005110 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006155 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.008981 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007238 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012857 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005129 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009085 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004067 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005055 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005609 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003862 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003862 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003157 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003157 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007749 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003270 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004623 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012507 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006700 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004041 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003764 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003880 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003508 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005773 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004723 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012796 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004544 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006428 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013814 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003499 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004188 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004665 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007749 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003764 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003270 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004623 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012507 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006700 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004041 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003499 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004188 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003880 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005773 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003508 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004544 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006428 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013814 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012796 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004723 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004665 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005974 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006545 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008279 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005804 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007270 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003618 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005974 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006545 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006155 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008279 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003618 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005804 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.003133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.1479 % / 0.8822 %
||T1||/||T2|| : 9.8019
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 | 15 | | 0.965975 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028985 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020299
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= 0.245222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026644 0.725008
2 0.079921 2.174759
3 0.245457 6.679231
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= 0.245457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.026642 0.724972
2 0.079911 2.174485
3 0.245452 6.679100
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.883407741172874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3685 %
Double Excitation Contribution (+/-): 0.1448 % / 0.4867 %
||T1||/||T2|| : 12.5443
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 | 29 | | 0.694513 |
| 7 3 | 1 1 | 37 | | 0.694513 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004912 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004186 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004912 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004186 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008764 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006292 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005796 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008764 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006292 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005796 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009493 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005731 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003962 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004060 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003209 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005889 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005127 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004620 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003426 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010865 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003962 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005127 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004620 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003426 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003558 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004420 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003584 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009493 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004451 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009411 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004315 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010865 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004060 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005889 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005731 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003209 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004327 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004327 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008720 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003895 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004220 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004220 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005789 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012675 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006786 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004305 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012675 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004305 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003795 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003952 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003608 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003842 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003468 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006823 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005115 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006643 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004772 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004506 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013093 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014653 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003659 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013093 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008311 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004506 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004866 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008720 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012675 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003842 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003468 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004220 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005789 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004305 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003895 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012675 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006786 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004305 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003952 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003608 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003795 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004220 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013093 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006823 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006643 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005115 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008311 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004506 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014653 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013093 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004772 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004506 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003659 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004866 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004451 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009411 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004315 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003558 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004420 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3859 %
Double Excitation Contribution (+/-): 0.0975 % / 0.5166 %
||T1||/||T2|| : 12.7220
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 | 29 | | 0.700858 |
| 7 3 | 1 1 | 37 | | -0.700858 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004524 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004524 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008028 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005479 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006136 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008028 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005479 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006136 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.009074 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007289 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005586 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003888 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012855 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005128 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004066 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004655 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005056 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004289 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005299 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.009079 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005108 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004171 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003888 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004289 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005299 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004655 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005108 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004171 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.006140 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009074 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007289 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012855 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005128 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.009079 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004066 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005056 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005586 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003867 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003867 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003158 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003158 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007750 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003214 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003675 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003271 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004625 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012508 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006701 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004302 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004042 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003762 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003680 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003766 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003166 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003894 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003511 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003311 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005783 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004724 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004479 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012798 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004546 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.006400 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013807 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003458 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003500 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004189 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003901 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004667 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007750 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003766 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003166 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003271 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004625 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003214 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003675 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012508 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006701 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004302 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003680 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004042 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003762 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003500 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004189 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003901 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003894 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005783 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003511 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003311 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004546 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004479 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.006400 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013807 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012798 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004724 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003458 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004667 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005975 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006546 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008276 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004858 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005806 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007271 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003616 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005975 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006546 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.006140 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008276 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003616 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004858 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005806 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199385
Printed all double excitations greater than 0.003134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9699 %
Double Excitation Contribution (+/-): 0.1478 % / 0.8822 %
||T1||/||T2|| : 9.8021
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 | 15 | | 0.965940 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.028991 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.028991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020298
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= 0.079911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027667 0.752855
2 0.086326 2.349044
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= 0.086326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027625 0.751709
2 0.086112 2.343231
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= 0.086112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027626 0.751737
2 0.086119 2.343425
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.042740875313072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.1436 % / 0.4840 %
||T1||/||T2|| : 12.5830
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 | 29 | | 0.694075 |
| 7 3 | 1 1 | 37 | | 0.694075 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004966 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004966 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008877 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006354 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005803 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008877 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006354 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005803 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009422 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005459 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003955 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004043 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005908 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005103 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004570 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010802 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003955 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005103 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004570 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003545 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004389 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003574 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009422 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004445 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009296 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004282 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010802 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004043 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005908 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005459 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004361 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004361 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008730 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003870 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004236 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004236 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005816 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012637 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006768 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004299 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012637 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004299 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003782 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003930 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003576 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003825 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003431 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006785 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005102 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006619 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004765 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004501 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013058 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014506 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003630 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013058 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008285 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004501 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004863 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008730 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012637 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003825 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003431 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004236 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005816 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004299 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003870 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012637 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006768 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004299 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003930 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003576 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003782 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004236 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013058 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006785 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006619 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005102 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008285 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004501 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014506 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013058 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004765 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004501 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003630 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004863 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004445 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009296 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004282 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003545 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004389 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5232 %
||T1||/||T2|| : 12.6738
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 | 29 | | 0.700679 |
| 7 3 | 1 1 | 37 | | -0.700679 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004593 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.004593 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008254 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.005584 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.006185 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008254 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | 0.005584 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | 0.006185 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | -0.010250 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | 0.007865 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | -0.003343 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005168 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003882 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.012868 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005109 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004056 |
| 5 2 1 2 | 2 4 1 1 | 2 30 | (-) 1655 | 0.004638 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005064 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.004268 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.005280 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.008970 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | 0.005093 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | 0.004154 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.003882 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | -0.004268 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | 0.005280 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (-) 2080 | -0.004638 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | -0.005093 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | -0.004154 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | 0.005836 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.010250 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.007865 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003343 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.012868 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005109 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | -0.008970 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004056 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | -0.005064 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | -0.005168 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003895 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.003895 |
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.003159 |
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | 0.003159 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.007764 |
| 6 2 1 1 | 7 1 2 1 | 15 1 | (-) 3093 | 0.003217 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003672 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.003277 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.004628 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012495 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006704 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004303 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.004048 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (-) 3384 | -0.003760 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003645 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003790 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003163 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.003994 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.003514 |
| 6 1 1 2 | 3 5 2 1 | 11 19 | (-) 3809 | -0.003314 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.005852 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | -0.004089 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004730 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004480 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.012779 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | -0.004588 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.005927 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.013802 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003459 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | -0.003505 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004191 |
| 2 4 5 3 | 5 2 1 1 | 38 29 | (-) 4236 | 0.003888 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004674 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | 0.007764 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | -0.003790 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.003163 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.003277 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | -0.004628 |
| 8 3 2 1 | 2 1 1 1 | 18 1 | (-) 4616 | -0.003217 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | 0.003672 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.012495 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | -0.006704 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.004303 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003645 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | 0.004048 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (-) 4904 | 0.003760 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | 0.003505 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004191 |
| 5 4 3 2 | 10 2 1 1 | 29 16 | (-) 5227 | -0.003888 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.003994 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | -0.005852 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | -0.003514 |
| 7 1 1 3 | 5 5 1 1 | 5 22 | (-) 5443 | -0.003314 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | -0.004089 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | 0.004588 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | -0.004480 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.005927 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | 0.013802 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | -0.012779 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | 0.004730 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.003459 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.004674 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | 0.005976 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | 0.006547 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | -0.008241 |
| 8 3 1 2 | 3 1 2 1 | 6 7 | (-) 6274 | 0.004847 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | 0.005803 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | 0.007268 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003589 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.005976 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | -0.006547 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | 0.005836 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | 0.008241 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003589 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (-) 6451 | -0.004847 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | -0.005803 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | -0.007268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003146
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.027626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027950 0.760556
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.027950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027948 0.760516
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.100911721303476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3737 %
Double Excitation Contribution (+/-): 0.1432 % / 0.4831 %
||T1||/||T2|| : 12.5964
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 | 29 | | 0.693941 |
| 7 3 | 1 1 | 37 | | 0.693941 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | -0.004983 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.004194 |
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | -0.004983 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.004194 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.008912 |
| 7 1 3 1 | 7 1 1 2 | 43 14 | (-) 784 | -0.006371 |
| 7 1 3 1 | 3 2 1 2 | 39 15 | (-) 837 | -0.005806 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.008912 |
| 1 1 5 1 | 6 1 1 2 | 50 14 | (-) 791 | -0.006371 |
| 1 1 5 1 | 2 2 1 2 | 46 15 | (-) 844 | -0.005806 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009397 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.005375 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | 0.003952 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004037 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003210 |
| 5 2 1 2 | 8 4 1 1 | 8 30 | (-) 1661 | 0.005913 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.005094 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004556 |
| 7 2 3 2 | 5 3 1 1 | 41 29 | (+) 1637 | -0.003428 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010780 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | 0.003952 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.005094 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004556 |
| 5 3 1 3 | 3 4 2 1 | 17 37 | (+) 2069 | -0.003428 |
| 5 3 1 3 | 14 4 2 1 | 28 37 | (+) 2080 | -0.003541 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (+) 2133 | -0.004378 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.003570 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009397 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.004442 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | -0.009259 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | -0.004271 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010780 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | 0.004037 |
| 7 3 3 3 | 5 4 1 1 | 41 37 | (-) 2093 | 0.005913 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.005375 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003210 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.004370 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.004370 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.008732 |
| 6 2 1 1 | 8 1 2 1 | 16 1 | (-) 3094 | -0.003861 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.004240 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.004240 |
| 6 2 1 1 | 3 4 2 2 | 11 11 | (-) 3489 | 0.005823 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.012625 |
| 5 2 2 1 | 2 1 1 1 | 18 1 | (-) 3096 | 0.006761 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.004297 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.012625 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.004297 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.003778 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.003923 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003565 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.003820 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.003419 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.006771 |
| 6 1 1 2 | 6 3 2 1 | 14 17 | (+) 3732 | 0.005095 |
| 5 1 2 2 | 1 2 1 1 | 17 16 | (+) 3695 | 0.006611 |
| 5 1 2 2 | 13 7 1 1 | 29 21 | (-) 3907 | -0.004763 |
| 5 1 2 2 | 7 10 1 1 | 23 24 | (-) 4021 | -0.004500 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.013046 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.014456 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003621 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.013046 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | 0.008277 |
| 6 6 1 5 | 7 2 1 1 | 7 32 | (-) 4325 | 0.004500 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.004862 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.008732 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.012625 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.003820 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | -0.003419 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | -0.004240 |
| 7 3 1 1 | 3 4 2 2 | 11 11 | (-) 5009 | 0.005823 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.004297 |
| 8 3 2 1 | 3 1 1 1 | 19 1 | (-) 4617 | -0.003861 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | -0.012625 |
| 5 3 3 1 | 2 1 1 1 | 21 1 | (-) 4619 | 0.006761 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | -0.004297 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.003923 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | 0.003565 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.003778 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.004240 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.013046 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.006771 |
| 7 1 1 3 | 3 2 2 1 | 11 19 | (+) 5329 | 0.006611 |
| 7 1 1 3 | 8 3 1 1 | 8 20 | (+) 5366 | 0.005095 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.008277 |
| 8 1 2 3 | 1 10 1 1 | 17 27 | (-) 5655 | 0.004500 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.014456 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.013046 |
| 5 1 3 3 | 4 7 1 1 | 23 24 | (-) 5541 | -0.004763 |
| 3 1 5 3 | 2 1 1 1 | 35 18 | (-) 5313 | 0.004500 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003621 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.004862 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004442 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | 0.009259 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | 0.004271 |
| 8 2 1 3 | 1 3 1 1 | 1 16 | (+) 6494 | 0.003541 |
| 4 2 5 3 | 1 3 1 1 | 23 16 | (+) 6516 | 0.004378 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.003570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199373
Printed all double excitations greater than 0.003166
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.555494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385983128 3.7714519409
2 0.2661510028 7.2423371938
3 0.4883927129 13.2898417560
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.990261854247393
@@ 6 2 -108.862709164309038
@@ 6 3 -108.640467454167080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6518 %
Double Excitation Contribution : 4.3482 %
||T1||/||T2|| : 4.6902
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 | 9 | | 0.973947 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.087057 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.045206 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.044968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1421 %
Double Excitation Contribution : 3.8579 %
||T1||/||T2|| : 4.9921
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 | 17 | | 0.969591 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.063125 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3010 %
Double Excitation Contribution : 64.6990 %
||T1||/||T2|| : 0.7387
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 | | -0.573089 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.602641 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.247293 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.118829
Printed all double excitations greater than 0.160871
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= 0.488393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143439 3.903187
2 0.270804 7.368941
3 0.492439 13.399944
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= 0.492439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143171 3.895894
2 0.270544 7.361870
3 0.492209 13.393690
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= 0.492209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143186 3.896290
2 0.270558 7.362258
3 0.492225 13.394112
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.636635606831945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||T1||/||T2|| : 4.6231
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 | 9 | | 0.973227 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.090342 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.047441 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1269 %
Double Excitation Contribution : 3.8731 %
||T1||/||T2|| : 4.9819
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 | 17 | | 0.969282 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062978 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.043577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1641 %
Double Excitation Contribution : 63.8359 %
||T1||/||T2|| : 0.7527
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 | | -0.579762 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.597919 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | -0.242920 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | -0.381050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.120273
Printed all double excitations greater than 0.159795
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= 0.270558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155062 4.219448
2 0.282484 7.686782
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= 0.282484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154541 4.205278
2 0.281948 7.672202
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= 0.281948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154564 4.205888
2 0.281971 7.672833
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.846888717725989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2353 %
Double Excitation Contribution : 4.7647 %
||T1||/||T2|| : 4.4708
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 | 9 | | 0.971421 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.097919 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.052397 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0879 %
Double Excitation Contribution : 3.9121 %
||T1||/||T2|| : 4.9560
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 | 17 | | 0.968444 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.062358 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | 2207 | 0.042584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039558
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159606 4.343103
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159427 4.338219
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159433 4.338388
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.969427353993794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1163 %
Double Excitation Contribution : 4.8837 %
||T1||/||T2|| : 4.4132
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 | 9 | | 0.970652 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.100853 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.054241 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.049177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044198
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.569807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1017751644 2.7694431026
2 0.2287272858 6.2239860525
3 0.5003482066 13.6151672880
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.027085002625100
@@ 6 2 -108.900132881290318
@@ 6 3 -108.628511960483792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9525 %
Double Excitation Contribution (+/-): 0.1862 % / 0.8613 %
||T1||/||T2|| : 9.7192
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 | 9 | | 0.985674 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.031129 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0697 %
Double Excitation Contribution (+/-): 0.1164 % / 0.8140 %
||T1||/||T2|| : 10.3192
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 | 17 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022310 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3762 %
Double Excitation Contribution (+/-): 8.9791 % / 71.6447 %
||T1||/||T2|| : 0.4902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.136455 |
| 6 1 | 1 1 | 1 | | -0.403350 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.600205 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.258022 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.532088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.088037
Printed all double excitations greater than 0.179582
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= 0.500348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106122 2.887731
2 0.232773 6.334073
3 0.505523 13.755992
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= 0.505523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105826 2.879678
2 0.232494 6.326481
3 0.505161 13.746128
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= 0.505161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105847 2.880236
2 0.232513 6.326998
3 0.505188 13.746861
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.623672319014787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8761 %
||T1||/||T2|| : 9.6640
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 | 9 | | 0.985431 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.032043 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.023839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0697 %
Double Excitation Contribution (+/-): 0.1155 % / 0.8148 %
||T1||/||T2|| : 10.3196
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 | 17 | | 0.977360 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022351 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.025427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2241 %
Double Excitation Contribution (+/-): 8.3753 % / 69.4006 %
||T1||/||T2|| : 0.5346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.137093 |
| 6 1 | 1 1 | 1 | | -0.437680 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.582889 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | 0.249128 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.533337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.094285
Printed all double excitations greater than 0.176381
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= 0.232513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117924 3.208869
2 0.244289 6.647436
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= 0.244289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117520 3.197876
2 0.243888 6.636537
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= 0.243888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117533 3.198247
2 0.243902 6.636902
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.884958498220399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.1746 % / 0.9166 %
||T1||/||T2|| : 9.5204
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 | 9 | | 0.984676 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.034380 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0711 %
Double Excitation Contribution (+/-): 0.1129 % / 0.8160 %
||T1||/||T2|| : 10.3273
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 | 17 | | 0.976616 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.022365 |
| 6 1 1 1 | 1 2 1 1 | 1 2 | (-) 2207 | 0.024871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019276
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121499 3.306161
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121388 3.303142
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121391 3.303226
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.007468828913943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9000 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9283 %
||T1||/||T2|| : 9.4822
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 | 9 | | 0.984407 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.035003 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.025737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020976
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
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= 0.555494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1385983128 3.7714519409
2 0.2661510028 7.2423371938
3 0.4883927129 13.2898417560
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.990261854247393
@@ 7 2 -108.862709164309038
@@ 7 3 -108.640467454167080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6518 %
Double Excitation Contribution : 4.3482 %
||T1||/||T2|| : 4.6902
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 | 9 | | 0.973947 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069269 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.045206 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.087057 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.044968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.041705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1421 %
Double Excitation Contribution : 3.8579 %
||T1||/||T2|| : 4.9921
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 | 20 | | 0.969591 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.054022 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.063125 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196104
Printed all double excitations greater than 0.039283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3010 %
Double Excitation Contribution : 64.6990 %
||T1||/||T2|| : 0.7387
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 | | -0.573089 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.247293 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.602641 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.118829
Printed all double excitations greater than 0.160871
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= 0.488393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143439 3.903187
2 0.270804 7.368941
3 0.492439 13.399944
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= 0.492439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143171 3.895894
2 0.270544 7.361870
3 0.492209 13.393690
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= 0.492209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143186 3.896290
2 0.270558 7.362258
3 0.492225 13.394112
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.636635606831945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5303 %
Double Excitation Contribution : 4.4697 %
||T1||/||T2|| : 4.6231
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 | 9 | | 0.973227 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.069757 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.047441 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.090342 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042283
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1269 %
Double Excitation Contribution : 3.8731 %
||T1||/||T2|| : 4.9819
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 | 20 | | 0.969282 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.053721 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062978 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.043577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196089
Printed all double excitations greater than 0.039360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1641 %
Double Excitation Contribution : 63.8359 %
||T1||/||T2|| : 0.7527
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 | | -0.579762 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | -0.242920 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.597919 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | -0.381050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.120273
Printed all double excitations greater than 0.159795
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= 0.270558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155062 4.219448
2 0.282484 7.686782
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= 0.282484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154541 4.205278
2 0.281948 7.672202
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= 0.281948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154564 4.205888
2 0.281971 7.672833
Converged root to diff. -0.000023 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.846888717725989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2353 %
Double Excitation Contribution : 4.7647 %
||T1||/||T2|| : 4.4708
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 | 9 | | 0.971421 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.070745 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.052397 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.097919 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195177
Printed all double excitations greater than 0.043656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0879 %
Double Excitation Contribution : 3.9121 %
||T1||/||T2|| : 4.9560
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 | 20 | | 0.968444 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | 31 | 0.052854 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.062358 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | 3127 | 0.042584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.196049
Printed all double excitations greater than 0.039558
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.154564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159606 4.343103
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159427 4.338219
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159433 4.338388
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.969427353993794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1163 %
Double Excitation Contribution : 4.8837 %
||T1||/||T2|| : 4.4132
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 | 9 | | 0.970652 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.071047 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.054241 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.100853 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.049177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044198
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
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= 0.569807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1017751644 2.7694431026
2 0.2287272858 6.2239860525
3 0.5003482066 13.6151672880
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.027085002625100
@@ 7 2 -108.900132881290318
@@ 7 3 -108.628511960483792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9525 %
Double Excitation Contribution (+/-): 0.1862 % / 0.8613 %
||T1||/||T2|| : 9.7192
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 | 9 | | 0.985674 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026741 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.031129 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198950
Printed all double excitations greater than 0.020470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0697 %
Double Excitation Contribution (+/-): 0.1164 % / 0.8140 %
||T1||/||T2|| : 10.3192
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 | 20 | | 0.977579 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027389 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022310 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.3762 %
Double Excitation Contribution (+/-): 8.9791 % / 71.6447 %
||T1||/||T2|| : 0.4902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.136455 |
| 7 1 | 1 1 | 1 | | -0.403350 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.258022 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.600205 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.532088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.088037
Printed all double excitations greater than 0.179582
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= 0.500348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106122 2.887731
2 0.232773 6.334073
3 0.505523 13.755992
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= 0.505523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105826 2.879678
2 0.232494 6.326481
3 0.505161 13.746128
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= 0.505161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105847 2.880236
2 0.232513 6.326998
3 0.505188 13.746861
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.623672319014801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8761 %
||T1||/||T2|| : 9.6640
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 | 9 | | 0.985431 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.026400 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.032043 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.023839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0697 %
Double Excitation Contribution (+/-): 0.1155 % / 0.8148 %
||T1||/||T2|| : 10.3196
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 | 20 | | 0.977360 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.027212 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022351 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.025427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.2241 %
Double Excitation Contribution (+/-): 8.3753 % / 69.4006 %
||T1||/||T2|| : 0.5346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.137093 |
| 7 1 | 1 1 | 1 | | -0.437680 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | -0.249128 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.582889 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.533337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.094285
Printed all double excitations greater than 0.176381
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= 0.232513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117924 3.208869
2 0.244289 6.647436
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= 0.244289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117520 3.197876
2 0.243888 6.636537
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= 0.243888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117533 3.198247
2 0.243902 6.636902
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.884958498220399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9087 %
Double Excitation Contribution (+/-): 0.1746 % / 0.9166 %
||T1||/||T2|| : 9.5204
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 | 9 | | 0.984676 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.025339 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.034380 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0711 %
Double Excitation Contribution (+/-): 0.1129 % / 0.8160 %
||T1||/||T2|| : 10.3273
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 | 20 | | 0.976616 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 3 1 1 1 | 31 1 | (-) 31 | -0.026585 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.022365 |
| 7 1 1 1 | 1 2 1 1 | 1 2 | (-) 3127 | 0.024871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199069
Printed all double excitations greater than 0.019276
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121499 3.306161
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121388 3.303142
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121391 3.303226
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.007468828913943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9000 %
Double Excitation Contribution (+/-): 0.1717 % / 0.9283 %
||T1||/||T2|| : 9.4822
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 | 9 | | 0.984407 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (+) 563 | 0.024972 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.035003 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.025737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020976
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
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= 0.798712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0389984882 1.0612028447
2 0.0675132392 1.8371286901
3 0.7130547629 19.4032071159
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.089861678910694
@@ 8 2 -109.061346927900146
@@ 8 3 -108.415805404168253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.0612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9677 %
Double Excitation Contribution : 2.0323 %
||T1||/||T2|| : 6.9430
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 | 15 | | 0.698536 |
| 7 2 | 1 1 | 7 | | -0.698536 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007202 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007202 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.005919 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006357 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.005919 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006357 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009422 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009422 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012394 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009654 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009654 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013831 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012809 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012203 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012203 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012809 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006087 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012394 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006087 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009654 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009654 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013831 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006470 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006470 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014681 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023480 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006580 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009075 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008251 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023480 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008251 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.007074 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007583 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005846 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007977 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006580 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007536 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007536 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006627 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007807 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024705 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007807 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008742 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006627 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024705 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008742 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008796 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014681 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006580 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006580 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009075 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023480 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005846 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008251 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023480 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008251 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007977 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.007074 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007583 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006627 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007807 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006627 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007536 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008742 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007807 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007536 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024705 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024705 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008742 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008796 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012394 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.012886 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009654 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007511 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016675 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007926 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.012813 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009654 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006345 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017281 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006316 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006538 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005851 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.022845 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.005877 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013831 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010224 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007633 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005717 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007045 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006030 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009437 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012394 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.012813 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009654 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007511 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007926 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.012886 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009654 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.022845 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.005877 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013831 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010224 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007633 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005717 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009437 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005851 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017281 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006316 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016675 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006345 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007045 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006030 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.005702
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7574 %
Double Excitation Contribution : 3.2426 %
||T1||/||T2|| : 5.4626
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 | 15 | | 0.694662 |
| 7 2 | 1 1 | 7 | | 0.694662 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073768 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1682 %
Double Excitation Contribution : 98.8318 %
||T1||/||T2|| : 0.1087
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 | 15 | | -0.028556 |
| 6 3 | 2 1 | 16 | | -0.047828 |
| 7 2 | 1 1 | 7 | | -0.028556 |
| 7 2 | 2 1 | 8 | | -0.047828 |
| 8 1 | 1 2 | 4 | | -0.070697 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.675564 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.675565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.021616
Printed all double excitations greater than 0.198828
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= 0.713055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.060344 1.642039
2 0.086651 2.357893
3 0.726401 19.766377
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= 0.726401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057432 1.562796
2 0.084022 2.286367
3 0.724499 19.714607
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= 0.724499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057855 1.574307
2 0.084404 2.296756
3 0.724772 19.722054
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= 0.724772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057796 1.572717
2 0.084351 2.295311
3 0.724733 19.720986
Converged root to diff. 0.000039 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.404127234378379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9661 %
Double Excitation Contribution : 2.0339 %
||T1||/||T2|| : 6.9401
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 | 15 | | 0.698341 |
| 7 2 | 1 1 | 7 | | -0.698341 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007317 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007317 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.006916 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.006907 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.006916 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.006907 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.009583 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.009583 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012489 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.008565 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.009484 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007581 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.006314 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.009484 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.013933 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.013258 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.012513 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.012513 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.013258 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | 1111 | -0.006058 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012489 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | 1118 | 0.006058 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007581 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.006314 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.009484 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.008565 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.009484 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.013933 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006510 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006510 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.014815 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.023651 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.006698 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009141 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008291 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.023651 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008291 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006972 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007640 |
| 5 3 2 1 | 1 2 1 2 | 17 9 | 1648 | 0.005897 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007904 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.006698 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.005887 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.007854 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.007854 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006665 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007793 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.024876 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007793 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008787 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006665 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.024876 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008787 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.008857 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.005738 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.014815 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.006698 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.006698 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009141 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.023651 |
| 8 2 2 1 | 1 2 1 2 | 17 9 | 3168 | -0.005897 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008291 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.023651 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008291 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007904 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006972 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007640 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.005887 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006665 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007793 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006665 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.007854 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008787 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007793 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.007854 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.024876 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.024876 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008787 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.008857 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.005738 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012489 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.008701 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.009484 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007534 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.016953 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.007427 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.007716 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.009484 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006325 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017698 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | 4765 | 0.006294 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006540 |
| 7 1 2 1 | 7 8 1 2 | 13 21 | 4864 | 0.005918 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.021189 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.013933 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010256 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007707 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | 0.005746 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.007040 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006118 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009510 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012489 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | -0.007716 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.009484 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007534 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.007427 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.008701 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.009484 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.021189 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.013933 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010256 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007707 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | -0.005746 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009510 |
| 8 3 1 3 | 2 6 1 1 | 2 39 | 5303 | -0.005918 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017698 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | 5190 | -0.006294 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.016953 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006325 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.007040 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006118 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.197956
Printed all double excitations greater than 0.005705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7035 %
Double Excitation Contribution : 3.2965 %
||T1||/||T2|| : 5.4162
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 | 15 | | 0.694304 |
| 7 2 | 1 1 | 7 | | 0.694304 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.073925 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.073925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.196676
Printed all double excitations greater than 0.036313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2934 %
Double Excitation Contribution : 98.7066 %
||T1||/||T2|| : 0.1145
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 | 15 | | -0.028527 |
| 6 3 | 2 1 | 16 | | -0.052908 |
| 7 2 | 1 1 | 7 | | -0.028527 |
| 7 2 | 2 1 | 8 | | -0.052908 |
| 8 1 | 1 2 | 4 | | -0.072216 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.671702 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.671702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.022746
Printed all double excitations greater than 0.198702
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= 0.084351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.127603 3.472254
2 0.149001 4.054525
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= 0.149001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123849 3.370115
2 0.145434 3.957465
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= 0.145434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124063 3.375931
2 0.145637 3.962991
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= 0.145637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124051 3.375609
2 0.145626 3.962685
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.983234167438724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5825 %
Double Excitation Contribution : 2.4175 %
||T1||/||T2|| : 6.3533
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 | 15 | | 0.696010 |
| 7 2 | 1 1 | 7 | | -0.696010 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007964 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007964 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011016 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009046 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011016 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009046 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010342 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010342 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012731 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.026814 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010642 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008981 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022574 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014292 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006337 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008981 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014178 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014845 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013541 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013541 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014845 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012731 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022574 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014292 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006337 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008981 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.026814 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010642 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008981 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014178 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006782 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006782 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015234 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024112 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007091 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009342 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008406 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024112 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008406 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006452 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007477 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007091 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007639 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008975 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008975 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006781 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007678 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025314 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007678 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008919 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006781 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025314 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008919 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009031 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015234 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007091 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007091 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009342 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024112 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008406 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024112 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008406 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007477 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006452 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007639 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006781 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007678 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006781 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008975 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008919 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007678 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008975 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025314 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025314 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008919 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009031 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012731 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006399 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011296 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008981 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007556 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017613 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010638 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007646 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008981 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018918 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006497 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014178 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014178 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010234 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007865 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006967 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006369 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009743 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012731 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010638 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007646 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008981 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007556 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006399 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011296 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008981 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014178 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014178 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010234 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007865 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009743 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018918 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017613 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006967 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006369 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.9627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1619 %
Double Excitation Contribution : 3.8381 %
||T1||/||T2|| : 5.0054
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 | 15 | | 0.691471 |
| 7 2 | 1 1 | 7 | | 0.691471 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.072781 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.072781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039182
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125342 3.410732
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125269 3.408752
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.003590848543794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5700 %
Double Excitation Contribution : 2.4300 %
||T1||/||T2|| : 6.3365
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 | 15 | | 0.695939 |
| 7 2 | 1 1 | 7 | | -0.695939 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | 7 | 0.007980 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | 14 | -0.007980 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | 329 | -0.011097 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | 330 | 0.009085 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | 336 | 0.011097 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | 337 | -0.009085 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | 352 | 0.010357 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | 359 | -0.010357 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.012732 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | -0.027152 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | 0.010796 |
| 5 3 1 2 | 14 6 2 1 | 28 12 | 655 | 0.008972 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.022851 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.014431 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | 0.006406 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.008972 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.014180 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.014874 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.013557 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.013557 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.014874 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.012732 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.022851 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.014431 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | -0.006406 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.008972 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | 0.027152 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | -0.010796 |
| 1 2 5 3 | 4 2 1 1 | 48 15 | 846 | -0.008972 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.014180 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | 0.006788 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | -0.006788 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.015239 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.024116 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.007098 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | 1722 | -0.009344 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | 0.008407 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.024116 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.008407 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | 1380 | 0.006437 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | 1617 | 0.007764 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007464 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.007098 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | 1927 | -0.007676 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | -0.008995 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.008995 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | 0.006782 |
| 6 1 1 3 | 1 13 1 1 | 1 30 | 2472 | 0.007673 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.025316 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | 2054 | -0.007673 |
| 5 1 2 3 | 7 7 1 1 | 23 24 | 2254 | 0.008921 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | -0.006782 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | 0.025316 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | 2558 | -0.008921 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.009034 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.015239 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.007098 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.007098 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | 3242 | 0.009344 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.024116 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.008407 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.024116 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | -0.008407 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007464 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | 2900 | -0.006437 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | 3137 | -0.007764 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | 3561 | 0.007676 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | 0.006782 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | 3685 | -0.007673 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | 0.006782 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.008995 |
| 8 1 2 2 | 1 13 1 1 | 17 27 | 3888 | 0.008921 |
| 5 1 3 2 | 7 2 1 1 | 26 16 | 3457 | -0.007673 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | 0.008995 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | 0.025316 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.025316 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | 3546 | 0.008921 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.009034 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012732 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.006700 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.011443 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.008972 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | 4730 | 0.007554 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.017620 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.011002 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.007808 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | 4713 | -0.008972 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.018937 |
| 7 1 2 1 | 4 6 1 2 | 10 19 | 4811 | 0.006495 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.014027 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.014180 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | -0.010230 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007864 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | 4818 | 0.006964 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | 4871 | 0.006372 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | 4824 | 0.009747 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012732 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.011002 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.007808 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | 5138 | 0.008972 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | 5162 | -0.007554 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.006700 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.011443 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.008972 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.014027 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.014180 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | 0.010230 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007864 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | 5256 | -0.009747 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.018937 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.017620 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | 5243 | -0.006964 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | 5296 | -0.006372 |
| 4 3 5 3 | 2 3 1 1 | 24 36 | 5250 | -0.006495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.006235
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
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= 0.720493
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0438659279 1.1936526167
2 0.0748317891 2.0362765641
3 0.5982351256 16.2788058500
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.084994239203198
@@ 8 2 -109.054028377970326
@@ 8 3 -108.530625041484143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.1097 % / 0.4854 %
||T1||/||T2|| : 12.9238
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 | 15 | | 0.701683 |
| 7 2 | 1 1 | 7 | | 0.701683 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004223 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004223 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.006713 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.004818 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.006713 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.004818 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005864 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005864 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.009916 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003714 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003563 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007179 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007179 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003563 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007677 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.009916 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003385 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003714 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003731 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003731 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007639 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012460 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003592 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003128 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004583 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004279 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003168 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003654 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006648 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003215 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.003988 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003743 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003813 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003199 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003264 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003477 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005326 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004265 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008933 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013563 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003397 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | -0.003249 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003457 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012775 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004161 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003942 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004669 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003285 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005779 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004072 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004457 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004598 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007639 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003168 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003654 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003199 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004583 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006648 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012460 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004279 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003813 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003215 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.003988 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003743 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003592 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003128 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003264 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005326 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003477 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003457 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003942 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003285 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004265 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004072 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008933 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013563 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.003249 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004161 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005779 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004669 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012775 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004457 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003397 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004598 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005927 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006491 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007941 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003891 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005332 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.003150 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004944 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009099 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003163 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007859 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007231 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004353 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005344 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004061 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003633 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003289 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003122 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.004995 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005927 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006491 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007677 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003385 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004944 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003891 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.003150 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007941 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007859 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007231 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004353 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005344 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004061 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003122 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.004995 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009099 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003163 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005332 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003633 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9508 %
Double Excitation Contribution (+/-): 0.1242 % / 0.9251 %
||T1||/||T2|| : 9.7112
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 | 15 | | 0.701240 |
| 7 2 | 1 1 | 7 | | -0.701240 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.038267 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.038267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7706 %
Double Excitation Contribution (+/-): 0.7687 % / 97.4607 %
||T1||/||T2|| : 0.1343
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 | 23 | | 0.031461 |
| 8 1 | 1 2 | 4 | | -0.121386 |
| 8 1 | 3 2 | 6 | | -0.028514 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.682393 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.682393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.026613
Printed all double excitations greater than 0.198221
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= 0.598235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.057461 1.563583
2 0.088365 2.404531
3 0.606620 16.506964
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= 0.606620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056674 1.542181
2 0.087572 2.382945
3 0.606082 16.492321
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= 0.606082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056723 1.543505
2 0.087621 2.384281
3 0.606116 16.493246
Converged root to diff. -0.000034 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.522744510251201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4008 %
Double Excitation Contribution (+/-): 0.1051 % / 0.4941 %
||T1||/||T2|| : 12.8798
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 | 15 | | 0.701429 |
| 7 2 | 1 1 | 7 | | 0.701429 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004315 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004315 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.007166 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005046 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.007166 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005046 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.005954 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.005954 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.011141 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.004355 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003665 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007253 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007253 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003665 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003155 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003155 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007152 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.011141 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.003223 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.004355 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003771 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003771 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007682 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012493 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003663 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003151 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004600 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004289 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003189 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003669 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006671 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.003164 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004010 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003754 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003772 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003228 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003478 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003485 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005487 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004371 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.008075 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013688 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003427 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003473 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012800 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004173 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003931 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004691 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003296 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005793 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004081 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004467 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004625 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007682 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003189 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003669 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003228 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004600 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006671 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012493 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004289 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003772 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.003164 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004010 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003754 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003663 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003151 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003478 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005487 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003485 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003473 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003931 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003296 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004371 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004081 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.008075 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013688 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004173 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005793 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004691 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012800 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004467 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003427 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004625 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005949 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006517 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.006589 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003892 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005377 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004909 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009142 |
| 7 1 2 1 | 8 4 1 2 | 14 17 | (-) 4765 | 0.003137 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.007083 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007253 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004338 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005337 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004073 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003629 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003305 |
| 4 1 5 1 | 2 5 1 2 | 24 18 | (+) 4800 | -0.003125 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005019 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005949 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006517 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007152 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.003223 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004909 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003892 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.006589 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.007083 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007253 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004338 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005337 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004073 |
| 8 3 1 3 | 3 3 2 1 | 6 36 | (+) 5232 | -0.003125 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005019 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009142 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (-) 5190 | 0.003137 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005377 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003629 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.003096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9459 %
Double Excitation Contribution (+/-): 0.1197 % / 0.9344 %
||T1||/||T2|| : 9.6886
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 | 15 | | 0.701010 |
| 7 2 | 1 1 | 7 | | -0.701010 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.037966 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.037966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8329 %
Double Excitation Contribution (+/-): 0.7696 % / 97.3975 %
||T1||/||T2|| : 0.1366
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 | 23 | | 0.032457 |
| 8 1 | 1 2 | 4 | | -0.123375 |
| 8 1 | 3 2 | 6 | | -0.028727 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.681748 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.681748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.027077
Printed all double excitations greater than 0.198159
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= 0.087621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086063 2.341889
2 0.118000 3.210938
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= 0.118000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084994 2.312792
2 0.116858 3.179880
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= 0.116858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.085034 2.313880
2 0.116901 3.181025
Converged root to diff. -0.000042 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.011959658923757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3821 %
Double Excitation Contribution (+/-): 0.0958 % / 0.5221 %
||T1||/||T2|| : 12.6819
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 | 15 | | 0.700712 |
| 7 2 | 1 1 | 7 | | 0.700712 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004582 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004582 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008215 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005566 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008215 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005566 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006177 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006177 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005436 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003857 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013601 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005637 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003873 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007347 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007347 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003873 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003160 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003160 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005891 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013601 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005637 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005436 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003857 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003890 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003890 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007762 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012498 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003787 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003164 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004628 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004303 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003673 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004047 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003651 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003276 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003976 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003514 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005841 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004581 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.006008 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013808 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003460 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003504 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012783 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004190 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003890 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004729 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003313 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004672 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007762 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003673 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003276 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004628 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012498 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004303 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003651 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004047 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003787 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003164 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003976 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005841 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003514 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003504 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003890 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003313 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004581 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.006008 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013808 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004190 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004729 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012783 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003460 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004672 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003642 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005400 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004692 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004849 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009116 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005238 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007269 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004272 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005284 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004059 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003604 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003307 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005062 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005891 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004692 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004849 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003642 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005238 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007269 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004272 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005284 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004059 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005062 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009116 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005400 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003604 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199381
Printed all double excitations greater than 0.003144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.1106 % / 0.9538 %
||T1||/||T2|| : 9.6414
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 | 15 | | 0.700382 |
| 7 2 | 1 1 | 7 | | -0.700382 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.036712 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.036712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.085034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086153 2.344344
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.086153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.086116 2.343325
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.042744537461985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3812 %
Double Excitation Contribution (+/-): 0.0955 % / 0.5233 %
||T1||/||T2|| : 12.6730
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 | 15 | | 0.700679 |
| 7 2 | 1 1 | 7 | | 0.700679 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.004592 |
| 5 4 1 1 | 14 1 1 1 | 14 1 | (-) 14 | -0.004592 |
| 7 4 3 1 | 8 3 1 2 | 44 6 | (-) 329 | 0.008256 |
| 1 4 5 1 | 1 3 1 2 | 45 6 | (-) 330 | -0.005587 |
| 1 4 5 1 | 7 3 1 2 | 51 6 | (-) 336 | 0.008256 |
| 1 4 5 1 | 8 3 1 2 | 52 6 | (-) 337 | -0.005587 |
| 5 3 1 2 | 10 1 1 1 | 10 7 | (-) 352 | -0.006185 |
| 5 3 1 2 | 3 1 2 1 | 17 7 | (-) 359 | -0.006185 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005539 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.003913 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.013685 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.005685 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | -0.003878 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | -0.007345 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | -0.007345 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | -0.003878 |
| 5 2 1 3 | 14 7 2 1 | 28 20 | (-) 1111 | 0.003159 |
| 6 2 2 3 | 7 7 1 1 | 35 20 | (-) 1118 | 0.003159 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005840 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.013685 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.005685 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005539 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.003913 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003895 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003895 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.007764 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.012496 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.003789 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | -0.003162 |
| 6 3 1 1 | 3 4 2 2 | 11 11 | (-) 1722 | 0.004629 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.004304 |
| 5 3 2 1 | 2 1 1 1 | 18 1 | (-) 1329 | 0.003217 |
| 5 3 2 1 | 3 1 1 1 | 19 1 | (-) 1330 | -0.003671 |
| 5 3 2 1 | 5 1 1 1 | 21 1 | (-) 1332 | 0.006704 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.004048 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (-) 1617 | -0.003760 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.003647 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.003278 |
| 6 4 1 2 | 8 2 2 1 | 16 16 | (+) 1927 | -0.003997 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | 0.003515 |
| 5 4 2 2 | 1 2 1 1 | 17 16 | (+) 1928 | 0.005854 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | -0.004586 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.005930 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.013800 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | 0.003458 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003506 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.012780 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004191 |
| 5 1 2 3 | 7 2 1 1 | 23 19 | (-) 2054 | -0.003888 |
| 5 1 2 3 | 13 4 1 1 | 29 21 | (-) 2140 | -0.004731 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | (-) 2460 | 0.003314 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.005803 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | 0.004089 |
| 6 7 1 5 | 7 2 1 1 | 7 32 | (-) 2558 | 0.004480 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | (-) 2596 | -0.004674 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.007764 |
| 7 2 1 1 | 7 1 2 1 | 15 1 | (-) 2846 | 0.003217 |
| 7 2 1 1 | 8 1 2 1 | 16 1 | (-) 2847 | -0.003671 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.003278 |
| 7 2 1 1 | 3 4 2 2 | 11 11 | (-) 3242 | 0.004629 |
| 8 2 2 1 | 2 1 1 1 | 18 1 | (-) 2849 | 0.006704 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.012496 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.004304 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.003647 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.004048 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (-) 3137 | -0.003760 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.003789 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | -0.003162 |
| 7 1 1 2 | 2 5 2 1 | 10 19 | (+) 3561 | -0.003997 |
| 7 1 1 2 | 3 5 2 1 | 11 19 | (+) 3562 | 0.005854 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | 0.003515 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003506 |
| 7 1 1 2 | 6 8 2 1 | 14 22 | (-) 3685 | 0.003888 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | (-) 3448 | 0.003314 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | 0.004586 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | -0.004089 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.005930 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.013800 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004191 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.005803 |
| 5 1 3 2 | 4 10 1 1 | 23 24 | (-) 3774 | -0.004731 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.012780 |
| 3 1 5 2 | 2 4 1 1 | 35 18 | (-) 3546 | 0.004480 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | 0.003458 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | (-) 4116 | -0.004674 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.005976 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.006547 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.003524 |
| 8 1 1 1 | 1 3 2 2 | 4 16 | (-) 4730 | 0.003883 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.005397 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.004809 |
| 7 1 2 1 | 6 2 1 2 | 12 15 | (-) 4713 | -0.004847 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.009108 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.005172 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007268 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004268 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.005280 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004055 |
| 6 1 3 1 | 3 6 1 2 | 17 19 | (-) 4818 | 0.003603 |
| 6 1 3 1 | 6 8 1 2 | 20 21 | (-) 4871 | 0.003304 |
| 4 1 5 1 | 1 6 1 2 | 23 19 | (-) 4824 | 0.005064 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.005976 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.006547 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005840 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.004809 |
| 7 2 2 2 | 6 6 1 1 | 12 32 | (-) 5138 | -0.004847 |
| 7 2 2 2 | 5 7 1 1 | 11 33 | (-) 5162 | 0.003883 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.003524 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.005172 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007268 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004268 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.005280 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004055 |
| 8 3 1 3 | 2 4 2 1 | 5 37 | (-) 5256 | 0.005064 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.009108 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.005397 |
| 6 3 3 3 | 3 3 1 1 | 17 36 | (-) 5243 | 0.003603 |
| 6 3 3 3 | 6 5 1 1 | 20 38 | (-) 5296 | 0.003304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.003147
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5520349153
Total MP2 energy: -109.2065137621
Total CC2 energy: -109.2678773351
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5858227 | 15.94105 | 128573.223 | 80.50 |
| ^1Ag | 2 | 0.6267477 | 17.05467 | 137555.219 | 88.46 |
| ^1Ag | 3 | 0.6700961 | 18.23424 | 147069.093 | 54.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5358851 | 14.58218 | 117613.186 | 94.54 |
| ^3Ag | 2 | 0.6131395 | 16.68438 | 134568.570 | 96.64 |
| ^3Ag | 3 | 0.6931227 | 18.86083 | 152122.842 | 84.09 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4533295 | 12.33572 | 99494.317 | 74.93 |
| ^1B3u | 2 | 0.6649092 | 18.09310 | 145930.696 | 93.82 |
| ^1B3u | 3 | 0.7339005 | 19.97045 | 161072.529 | 84.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4007689 | 10.90548 | 87958.605 | 94.21 |
| ^3B3u | 2 | 0.6436293 | 17.51404 | 141260.297 | 98.06 |
| ^3B3u | 3 | 0.7143644 | 19.43884 | 156784.863 | 91.77 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4533292 | 12.33572 | 99494.262 | 74.93 |
| ^1B2u | 2 | 0.6649093 | 18.09310 | 145930.716 | 93.82 |
| ^1B2u | 3 | 0.7339029 | 19.97051 | 161073.073 | 84.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4007690 | 10.90548 | 87958.633 | 94.21 |
| ^3B2u | 2 | 0.6436289 | 17.51403 | 141260.220 | 98.06 |
| ^3B2u | 3 | 0.7143694 | 19.43898 | 156785.966 | 91.77 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6918245 | 18.82550 | 151837.915 | 44.95 |
| ^1B1g | 2 | 0.7007424 | 19.06817 | 153795.168 | 45.33 |
| ^1B1g | 3 | 0.8169795 | 22.23114 | 179306.277 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6990481 | 19.02207 | 153423.321 | 79.25 |
| ^3B1g | 2 | 0.6996416 | 19.03822 | 153553.590 | 76.06 |
| ^3B1g | 3 | 0.8174107 | 22.24288 | 179400.919 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2902803 | 7.89893 | 63709.153 | 96.65 |
| ^1B1u | 2 | 0.3448363 | 9.38347 | 75682.813 | 95.46 |
| ^1B1u | 3 | 0.4748710 | 12.92190 | 104222.140 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1639164 | 4.46039 | 35975.487 | 99.25 |
| ^3B1u | 2 | 0.2141090 | 5.82620 | 46991.502 | 99.21 |
| ^3B1u | 3 | 0.3336950 | 9.08030 | 73237.582 | 98.50 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 |
| ^1B2g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 |
| ^1B2g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 |
| ^3B2g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 |
| ^3B2g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2491966 | 6.78099 | 54692.338 | 93.46 |
| ^1B3g | 2 | 0.4165212 | 11.33412 | 91415.838 | 96.96 |
| ^1B3g | 3 | 0.6493712 | 17.67029 | 142520.494 | 79.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2142509 | 5.83006 | 47022.632 | 98.19 |
| ^3B3g | 2 | 0.3725744 | 10.13826 | 81770.623 | 99.13 |
| ^3B3g | 3 | 0.6372305 | 17.33993 | 139855.937 | 95.53 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2584645 | 7.03318 | 56726.411 | 97.25 |
| ^1Au | 2 | 0.2902804 | 7.89893 | 63709.191 | 96.65 |
| ^1Au | 3 | 0.8733344 | 23.76464 | 191674.736 | 89.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2141075 | 5.82616 | 46991.172 | 99.21 |
| ^3Au | 2 | 0.2546351 | 6.92897 | 55885.942 | 98.96 |
| ^3Au | 3 | 0.8702638 | 23.68108 | 191000.823 | 97.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6820546195
2 ^1Ag -108.6411296351
3 ^1Ag -108.5977812357
1 ^3Ag -108.7319922240
2 ^3Ag -108.6547378114
3 ^3Ag -108.5747546627
1 ^1B3u -108.8145478657
2 ^1B3u -108.6029681565
3 ^1B3u -108.5339768848
1 ^3B3u -108.8671084381
2 ^3B3u -108.6242480584
3 ^3B3u -108.5535129297
1 ^1B2u -108.8145481163
2 ^1B2u -108.6029680613
3 ^1B2u -108.5339744087
1 ^3B2u -108.8671083104
2 ^3B2u -108.6242484094
3 ^3B2u -108.5535079064
1 ^1B1g -108.5760528837
2 ^1B1g -108.5671349813
3 ^1B1g -108.4508978144
1 ^3B1g -108.5688292432
2 ^3B1g -108.5682356945
3 ^3B1g -108.4504665968
1 ^1B1u -108.9775970712
2 ^1B1u -108.9230410630
3 ^1B1u -108.7930063178
1 ^3B1u -109.1039609551
2 ^3B1u -109.0537682938
3 ^3B1u -108.9341823562
1 ^1B2g -109.0186807030
2 ^1B2g -108.8513561261
3 ^1B2g -108.6185061792
1 ^3B2g -109.0536264553
2 ^3B2g -108.8953029583
3 ^3B2g -108.6306467912
1 ^1B3g -109.0186807030
2 ^1B3g -108.8513561261
3 ^1B3g -108.6185061792
1 ^3B3g -109.0536264553
2 ^3B3g -108.8953029583
3 ^3B3g -108.6306467912
1 ^1Au -109.0094127857
2 ^1Au -108.9775969007
3 ^1Au -108.3945429721
1 ^3Au -109.0537697980
2 ^3Au -109.0132422464
3 ^3Au -108.3976135443
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.2678773351
Total CCSD energy: -109.0654406653
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2321535 | 6.31722 | 50951.807 | 0.93 |
| ^1Ag | 2 | 0.2963913 | 8.06522 | 65050.377 | 0.03 |
| ^1Ag | 3 | 0.3634106 | 9.88891 | 79759.417 | 4.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4148202 | 11.28783 | 91042.514 | 9.54 |
| ^3Ag | 2 | 0.4245241 | 11.55189 | 93172.260 | 2.01 |
| ^3Ag | 3 | 0.5376649 | 14.63061 | 118003.807 | 94.60 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3375259 | 9.18455 | 74078.377 | 15.60 |
| ^1B3u | 2 | 0.3798050 | 10.33502 | 83357.567 | 0.03 |
| ^1B3u | 3 | 0.4306513 | 11.71862 | 94517.038 | 6.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 |
| ^3B3u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 |
| ^3B3u | 3 | 0.3955648 | 10.76386 | 86816.430 | 76.19 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3375258 | 9.18455 | 74078.359 | 15.60 |
| ^1B2u | 2 | 0.3798050 | 10.33502 | 83357.558 | 0.03 |
| ^1B2u | 3 | 0.4306513 | 11.71862 | 94517.035 | 6.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3004523 | 8.17572 | 65941.662 | 1.78 |
| ^3B2u | 2 | 0.3499588 | 9.52286 | 76807.077 | 55.66 |
| ^3B2u | 3 | 0.3955646 | 10.76386 | 86816.390 | 76.19 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2963912 | 8.06521 | 65050.345 | 0.02 |
| ^1B1g | 2 | 0.3634143 | 9.88901 | 79760.213 | 2.75 |
| ^1B1g | 3 | 0.3739274 | 10.17508 | 82067.572 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2317343 | 6.30581 | 50859.810 | 0.18 |
| ^3B1g | 2 | 0.2927013 | 7.96481 | 64240.504 | 0.61 |
| ^3B1g | 3 | 0.3889471 | 10.58379 | 85364.011 | 6.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1821319 | 4.95606 | 39973.334 | 94.66 |
| ^1B1u | 2 | 0.2711036 | 7.37710 | 59500.359 | 94.97 |
| ^1B1u | 3 | 0.5641058 | 15.35010 | 123806.916 | 91.27 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0154797 | 0.42122 | 3397.397 | 99.44 |
| ^3B1u | 2 | 0.0968402 | 2.63516 | 21253.971 | 99.30 |
| ^3B1u | 3 | 0.2561802 | 6.97102 | 56225.064 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 |
| ^1B2g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 |
| ^1B2g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 |
| ^3B2g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 |
| ^3B2g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1790580 | 4.87242 | 39298.685 | 94.55 |
| ^1B3g | 2 | 0.3111417 | 8.46660 | 68287.707 | 95.81 |
| ^1B3g | 3 | 0.5554943 | 15.11577 | 121916.900 | 54.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1332703 | 3.62647 | 29249.453 | 98.86 |
| ^3B3g | 2 | 0.2625770 | 7.14508 | 57628.979 | 99.05 |
| ^3B3g | 3 | 0.5698069 | 15.50524 | 125058.166 | 88.59 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1584277 | 4.31104 | 34770.855 | 96.37 |
| ^1Au | 2 | 0.1821319 | 4.95606 | 39973.342 | 94.66 |
| ^1Au | 3 | 0.7987120 | 21.73406 | 175297.014 | 75.85 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0968403 | 2.63516 | 21253.983 | 99.30 |
| ^3Au | 2 | 0.1381170 | 3.75835 | 30313.169 | 98.87 |
| ^3Au | 3 | 0.7204933 | 19.60562 | 158130.006 | 3.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8332871473
2 ^1Ag -108.7690493351
3 ^1Ag -108.7020300175
1 ^3Ag -108.6506204449
2 ^3Ag -108.6409166093
3 ^3Ag -108.5277757559
1 ^1B3u -108.7279147396
2 ^1B3u -108.6856356393
3 ^1B3u -108.6347893498
1 ^3B3u -108.7649883446
2 ^3B3u -108.7154818676
3 ^3B3u -108.6698759015
1 ^1B2u -108.7279148238
2 ^1B2u -108.6856356818
3 ^1B2u -108.6347893641
1 ^3B2u -108.7649883442
2 ^3B2u -108.7154818699
3 ^3B2u -108.6698760817
1 ^1B1g -108.7690494828
2 ^1B1g -108.7020263931
3 ^1B1g -108.6915132924
1 ^3B1g -108.8337063196
2 ^3B1g -108.7727393911
3 ^3B1g -108.6764936078
1 ^1B1u -108.8833087524
2 ^1B1u -108.7943370804
3 ^1B1u -108.5013348454
1 ^3B1u -109.0499609849
2 ^3B1u -108.9686004471
3 ^3B1u -108.8092604202
1 ^1B2g -108.8863826783
2 ^1B2g -108.7542989739
3 ^1B2g -108.5099463911
1 ^3B2g -108.9321703517
2 ^3B2g -108.8028637141
3 ^3B2g -108.4956337291
1 ^1B3g -108.8863826783
2 ^1B3g -108.7542989739
3 ^1B3g -108.5099463911
1 ^3B3g -108.9321703517
2 ^3B3g -108.8028637141
3 ^3B3g -108.4956337291
1 ^1Au -108.9070129914
2 ^1Au -108.8833087157
3 ^1Au -108.2667286934
1 ^3Au -108.9686003945
2 ^3Au -108.9273237020
3 ^3Au -108.3449473395
Total SCF energy: -108.5520349153
Total RSTAR energy: -109.0654406653
Total CC3 energy: -109.1288601671
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1759935 | 4.78903 | 38626.108 | 0.71 |
| ^1Ag | 2 | 0.2488188 | 6.77070 | 54609.413 | 0.02 |
| ^1Ag | 3 | 0.3008459 | 8.18643 | 66028.051 | 1.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3317333 | 9.02692 | 72807.042 | 5.30 |
| ^3Ag | 2 | 0.3510526 | 9.55263 | 77047.144 | 1.45 |
| ^3Ag | 3 | 0.5198238 | 14.14512 | 114088.127 | 80.24 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 |
| ^1B3u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 |
| ^1B3u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 |
| ^3B3u | 2 | 0.2744727 | 7.46878 | 60239.788 | 14.54 |
| ^3B3u | 3 | 0.2927509 | 7.96616 | 64251.402 | 0.17 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2638974 | 7.18101 | 57918.777 | 7.04 |
| ^1B2u | 2 | 0.3098159 | 8.43052 | 67996.720 | 0.03 |
| ^1B2u | 3 | 0.3548858 | 9.65693 | 77888.430 | 1.01 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2239350 | 6.09358 | 49148.044 | 1.81 |
| ^3B2u | 2 | 0.2744715 | 7.46875 | 60239.540 | 14.55 |
| ^3B2u | 3 | 0.3339636 | 9.08761 | 73296.539 | 2.37 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2488186 | 6.77070 | 54609.367 | 0.02 |
| ^1B1g | 2 | 0.3008403 | 8.18628 | 66026.814 | 0.78 |
| ^1B1g | 3 | 0.3127281 | 8.50976 | 68635.880 | 0.65 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1795392 | 4.88551 | 39404.289 | 0.19 |
| ^3B1g | 2 | 0.2312418 | 6.29241 | 50751.704 | 0.53 |
| ^3B1g | 3 | 0.3300674 | 8.98159 | 72441.414 | 2.30 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1456311 | 3.96282 | 31962.322 | 96.16 |
| ^1B1u | 2 | 0.1775488 | 4.83135 | 38967.456 | 96.48 |
| ^1B1u | 3 | 0.4085756 | 11.11791 | 89671.974 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0279484 | 0.76052 | 6133.975 | 99.37 |
| ^3B1u | 2 | 0.0861193 | 2.34343 | 18901.000 | 99.38 |
| ^3B1u | 3 | 0.2454524 | 6.67910 | 53870.580 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 |
| ^1B2g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 |
| ^1B2g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 |
| ^3B2g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 |
| ^3B2g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1594328 | 4.33839 | 34991.458 | 95.12 |
| ^1B3g | 2 | 0.2819714 | 7.67283 | 61885.579 | 96.09 |
| ^1B3g | 3 | 0.4922246 | 13.39411 | 108030.803 | 36.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1213913 | 3.30323 | 26642.319 | 98.90 |
| ^3B3g | 2 | 0.2439017 | 6.63690 | 53530.228 | 99.07 |
| ^3B3g | 3 | 0.5051878 | 13.74686 | 110875.916 | 22.22 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1252693 | 3.40875 | 27493.437 | 97.57 |
| ^1Au | 2 | 0.1456260 | 3.96269 | 31961.212 | 96.16 |
| ^1Au | 3 | 0.7247329 | 19.72099 | 159060.492 | 1.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0861156 | 2.34333 | 18900.196 | 99.38 |
| ^3Au | 2 | 0.1169005 | 3.18102 | 25656.696 | 98.94 |
| ^3Au | 3 | 0.6061157 | 16.49325 | 133027.009 | 1.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9528666665
2 ^1Ag -108.8800413731
3 ^1Ag -108.8280142284
1 ^3Ag -108.7971268715
2 ^3Ag -108.7778075437
3 ^3Ag -108.6090364062
1 ^1B3u -108.8649627980
2 ^1B3u -108.8190443109
3 ^1B3u -108.7739743640
1 ^3B3u -108.9049251996
2 ^3B3u -108.8543874930
3 ^3B3u -108.8361092359
1 ^1B2u -108.8649627980
2 ^1B2u -108.8190443109
3 ^1B2u -108.7739743640
1 ^3B2u -108.9049252003
2 ^3B2u -108.8543886230
3 ^3B2u -108.7948965616
1 ^1B1g -108.8800415792
2 ^1B1g -108.8280198645
3 ^1B1g -108.8161320845
1 ^3B1g -108.9493210134
2 ^3B1g -108.8976183867
3 ^3B1g -108.7987927966
1 ^1B1u -108.9832291091
2 ^1B1u -108.9513113704
3 ^1B1u -108.7202845879
1 ^3B1u -109.1009117213
2 ^3B1u -109.0427408753
3 ^3B1u -108.8834077412
1 ^1B2g -108.9694273540
2 ^1B2g -108.8468887177
3 ^1B2g -108.6366356068
1 ^3B2g -109.0074688289
2 ^3B2g -108.8849584982
3 ^3B2g -108.6236723190
1 ^1B3g -108.9694273540
2 ^1B3g -108.8468887177
3 ^1B3g -108.6366356068
1 ^3B3g -109.0074688289
2 ^3B3g -108.8849584982
3 ^3B3g -108.6236723190
1 ^1Au -109.0035908485
2 ^1Au -108.9832341674
3 ^1Au -108.4041272344
1 ^3Au -109.0427445375
2 ^3Au -109.0119596589
3 ^3Au -108.5227445103
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9560.065 2123.947
Date and time (Linux) : Wed Oct 9 10:09:53 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 39 minutes 21 seconds
Total wall time used in DALTON: 35 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 10:09:53 2019
Host name : nazare020.cluster
Reference in New Issue Copy Permalink