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BSE-PES/Data/diatomics/N2/TZ/n2_n2-13.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:31:54 2019
Host name : nazare014.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.65000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
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 0.6500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000
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: 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.313465 0.000000 1.000000 0.000000
IC 3.313465 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 152522.82 MHz ( 5.087614 cm-1)
@ Nuclear repulsion energy : 37.692307692308 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 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
-15.939387 -1.439101 -0.315847
Huckel EHT eigenvalues for symmetry : 2
-0.744600
Huckel EHT eigenvalues for symmetry : 3
-0.744600
Huckel EHT eigenvalues for symmetry : 5
-15.733567 -0.770915 -0.078782
Huckel EHT eigenvalues for symmetry : 6
-0.272800
Huckel EHT eigenvalues for symmetry : 7
-0.272800
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:31:55 2019
Host name : nazare014.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
-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 -106.678288126 5.37D+00 -1.07D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.959561
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -107.563769982 1.57D+00 -8.85D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914280
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -107.634504069 2.21D-01 -7.07D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933532
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -107.638436833 5.21D-02 -3.93D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.933948
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -107.638704124 5.02D-03 -2.67D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934081
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -107.638706589 6.15D-04 -2.47D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934093
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -107.638706625 6.55D-05 -3.55D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934092
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -107.638706625 6.11D-06 -4.61D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.934092
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -107.638706625 6.29D-07 -2.25D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -107.638706625320 6.29D-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 -15.62562279 -1.65320955 -0.66020929 0.43547473 0.50511175
1.06412642 1.50312840 1.99011527 3.54424098 4.01548866
4.33685584 4.99866777 6.03816622 8.60579114 12.01600700
12.91862500
2 B3u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
4.47717065 5.26089356 6.56247944
3 B2u -0.89036483 0.44588149 1.60198163 2.28633055 3.83966785
4.47717065 5.26089356 6.56247944
4 B1g 1.06412642 4.01548866 4.99866777
5 B1u -15.51731148 -0.61892816 0.43022103 0.83033876 1.65873346
1.67618191 2.08490963 3.74202759 4.67332230 4.75199271
5.81448606 6.72866698 6.79424308 11.99564152 12.65305397
54.56802508
6 B2g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
4.93333758 7.02652379 9.94490936
7 B3g 0.37025519 0.88667069 2.00237161 3.83274470 4.88392053
4.93333758 7.02652379 9.94490936
8 Au 1.65873346 4.67332230 6.79424308
E(LUMO) : 0.37025519 au (symmetry 7)
- E(HOMO) : -0.61892816 au (symmetry 5)
------------------------------------------
gap : 0.98918336 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.144 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -107.638706625320
@ Nuclear repulsion: 37.692307692308
@ Electronic energy: -145.331014317627
@ Final gradient norm: 0.000000629478
Date and time (Linux) : Wed Oct 9 08:31:55 2019
Host name : nazare014.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 0.7035 -0.0584 0.0159 -0.1001 -0.0508 0.0000 0.0841
2 N :s 0.0156 0.7443 0.1238 -0.1050 -0.2642 0.0000 0.7320
3 N :s -0.0003 -0.0729 0.0263 0.5038 -0.4553 -0.0000 -1.4393
4 N :s -0.0080 -0.2058 0.2491 -1.9493 0.4369 -0.0000 1.1539
5 N :pz -0.0223 -0.6541 0.8709 0.2464 0.1981 -0.0000 -0.3812
6 N :pz 0.0181 0.3354 -0.2711 0.0595 0.2141 0.0000 0.3261
7 N :pz 0.0078 0.2107 -0.1593 -0.0974 -2.1295 0.0000 -1.6313
8 N :dxx -0.0021 -0.0101 0.0116 0.0668 -0.0214 -0.0022 -0.1292
9 N :dyy -0.0021 -0.0101 0.0116 0.0668 -0.0214 0.0022 -0.1292
10 N :dzz 0.0020 0.0188 -0.0146 0.0617 -0.0080 -0.0000 -0.0047
11 N :dxx 0.0002 -0.0153 0.0030 0.3699 -0.2142 -0.2722 -0.8054
12 N :dyy 0.0002 -0.0153 0.0030 0.3699 -0.2142 0.2722 -0.8054
13 N :dzz -0.0017 -0.0402 0.0206 0.5040 0.0832 -0.0000 0.3694
14 N :fxxz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 0.0006 -0.0113
15 N :fyyz -0.0001 -0.0115 0.0070 -0.0119 -0.0204 -0.0006 -0.0113
16 N :fzzz -0.0012 -0.0159 0.0120 -0.0165 -0.0672 -0.0000 -0.1429
Orbital 8 9 10 11 12 13
1 N :s -0.5762 0.0268 0.0000 0.2042 0.0000 1.4086
2 N :s -2.5988 -0.2309 0.0000 0.7843 0.0000 4.3456
3 N :s -0.0166 -1.7548 -0.0000 -1.7601 -0.0000 -1.9632
4 N :s -0.3236 0.8655 -0.0000 -0.1564 0.0000 -0.4316
5 N :pz -1.1484 1.8993 -0.0000 -0.2725 -0.0000 0.9083
6 N :pz 1.2662 -3.8649 0.0000 1.5075 -0.0000 -5.1356
7 N :pz -0.3915 -1.5500 0.0000 -0.6841 0.0000 -0.2107
8 N :dxx 0.0577 -0.1101 0.2373 0.0437 0.3238 -0.2590
9 N :dyy 0.0577 -0.1101 -0.2373 0.0437 -0.3238 -0.2590
10 N :dzz 0.1701 -0.2045 -0.0000 0.0195 -0.0000 -0.6931
11 N :dxx 0.3799 -0.6218 -0.1548 -0.2560 -0.0996 -0.7543
12 N :dyy 0.3799 -0.6218 0.1548 -0.2560 0.0996 -0.7543
13 N :dzz 1.1071 1.1072 -0.0000 0.4356 -0.0000 -0.0794
14 N :fxxz -0.1039 0.0673 -0.1909 -0.0362 0.2713 0.6471
15 N :fyyz -0.1039 0.0673 0.1909 -0.0362 -0.2713 0.6471
16 N :fzzz -0.2203 0.0531 -0.0000 -0.5831 -0.0000 0.6053
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
2 N :px -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
3 N :px -0.1695 0.7801 -0.1913 0.2656 -0.0000 -0.0515 -0.3418
4 N :dxz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
5 N :dxz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
6 N :fxxx -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
7 N :fxyy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
8 N :fxzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
Orbital 8
1 N :px -2.5468
2 N :px 2.4378
3 N :px 0.7426
4 N :dxz -0.0290
5 N :dxz -0.6053
6 N :fxxx -0.3576
7 N :fxyy -0.3576
8 N :fxzz 0.5819
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7703 -0.0883 -0.2343 -2.4544 -0.0000 -0.3717 -0.2281
2 N :py -0.1100 -0.8390 1.0761 4.0468 0.0000 1.2718 3.7925
3 N :py -0.1695 0.7801 -0.1913 0.2656 0.0000 -0.0515 -0.3418
4 N :dyz -0.0413 0.0310 -0.0167 0.0723 -0.0000 -0.7283 0.0799
5 N :dyz -0.0286 -0.0030 0.9587 -0.1560 0.0000 0.7093 -0.1170
6 N :fxxy -0.0007 0.0635 -0.0353 -0.2897 0.3663 -0.0650 -0.6085
7 N :fyyy -0.0007 0.0635 -0.0353 -0.2897 -0.1221 -0.0650 -0.6085
8 N :fyzz 0.0061 0.0751 -0.1027 -0.4018 -0.0000 -0.3604 -0.5880
Orbital 8
1 N :py -2.5468
2 N :py 2.4378
3 N :py 0.7426
4 N :dyz -0.0290
5 N :dyz -0.6053
6 N :fxxy -0.3576
7 N :fyyy -0.3576
8 N :fyzz 0.5819
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0044 -0.4746 0.6477
2 N :dxy 0.5443 0.3096 -0.1991
3 N :fxyz -0.0013 0.3818 0.5426
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7067 -0.0006 0.0122 -0.1034 -0.0000 0.0015 -0.2444
2 N :s -0.0062 0.5607 0.2975 -0.1851 -0.0000 -0.3475 -1.4019
3 N :s 0.0106 -0.0106 -0.0171 0.9329 -0.0000 0.0375 2.1272
4 N :s -0.0065 -0.0547 22.2397 -46.3301 0.0000 16.8188 -32.0546
5 N :pz -0.0160 0.4017 0.1041 0.1892 0.0000 -0.2207 -0.5154
6 N :pz 0.0114 -0.0252 0.0571 1.2677 0.0000 0.8692 -0.0553
7 N :pz 0.0065 0.0338 -6.7563 11.1682 -0.0000 -4.5421 7.2397
8 N :dxx -0.0003 0.0017 0.0112 0.0979 0.0011 0.0185 0.1986
9 N :dyy -0.0003 0.0017 0.0112 0.0979 -0.0011 0.0185 0.1986
10 N :dzz 0.0018 -0.0002 -0.0230 0.0914 -0.0000 -0.0499 0.2500
11 N :dxx 0.0012 0.0076 -0.1308 1.0521 0.6882 -0.4163 2.0193
12 N :dyy 0.0012 0.0076 -0.1308 1.0521 -0.6882 -0.4163 2.0193
13 N :dzz 0.0015 0.0013 0.0547 0.7272 -0.0000 0.5029 1.5220
14 N :fxxz -0.0005 0.0019 -0.0266 -0.0051 -0.0705 -0.1029 0.0667
15 N :fyyz -0.0005 0.0019 -0.0266 -0.0051 0.0705 -0.1029 0.0667
16 N :fzzz -0.0007 0.0014 -0.0318 -0.0052 0.0000 -0.1080 0.0280
Orbital 8 9 10 11 12
1 N :s -0.1875 -0.0000 0.3354 0.0574 0.2441
2 N :s -1.1383 -0.0000 0.5691 -0.1091 0.3635
3 N :s 1.6795 -0.0000 -4.9686 1.3097 -4.8281
4 N :s -16.8727 0.0000 13.4082 8.1949 16.0519
5 N :pz 1.9758 0.0000 -0.9175 0.0064 0.5329
6 N :pz -4.4306 0.0000 4.8660 -2.1809 9.5164
7 N :pz 3.4735 -0.0000 -2.1381 -1.9858 -3.7449
8 N :dxx -0.0857 -0.1755 -0.4287 -0.0781 -0.1486
9 N :dyy -0.0857 0.1755 -0.4287 -0.0781 -0.1486
10 N :dzz 0.6757 -0.0000 -0.6662 0.0937 -1.2358
11 N :dxx 1.2735 0.5606 -1.7638 -0.3364 -1.9625
12 N :dyy 1.2735 -0.5606 -1.7638 -0.3364 -1.9625
13 N :dzz 0.6797 -0.0000 -2.3184 0.4220 -2.0421
14 N :fxxz 0.4705 -0.4684 -0.2948 0.8523 -1.2863
15 N :fyyz 0.4705 0.4684 -0.2948 0.8523 -1.2863
16 N :fzzz 0.3537 -0.0000 -0.0166 -0.0662 -0.9572
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.4123 -0.5418 -0.6503 -2.9958 -0.0000 0.8966 -1.9342
2 N :px 0.2151 0.4854 -5.0143 10.0145 0.0000 2.3585 14.7865
3 N :px 1.7538 2.3899 -1.7189 1.4620 0.0000 0.7069 0.5784
4 N :dxz 0.0054 -0.0641 0.2100 -0.5681 -0.0000 -0.0403 -1.2591
5 N :dxz -0.2691 -0.9847 3.4547 -3.2258 -0.0000 -1.9513 -3.5734
6 N :fxxx 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
7 N :fxyy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
8 N :fxzz 0.0288 0.0884 -0.1693 0.1093 0.0000 0.6907 -0.2756
Orbital 8
1 N :px 4.9979
2 N :px -7.5508
3 N :px -0.8599
4 N :dxz -1.7514
5 N :dxz 0.0739
6 N :fxxx 0.6963
7 N :fxyy 0.6963
8 N :fxzz 1.2832
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.4123 -0.5418 -0.6503 -2.9958 0.0000 0.8966 -1.9342
2 N :py 0.2151 0.4854 -5.0143 10.0145 -0.0000 2.3585 14.7865
3 N :py 1.7538 2.3899 -1.7189 1.4620 -0.0000 0.7069 0.5784
4 N :dyz 0.0054 -0.0641 0.2100 -0.5681 0.0000 -0.0403 -1.2591
5 N :dyz -0.2691 -0.9847 3.4547 -3.2258 0.0000 -1.9513 -3.5734
6 N :fxxy 0.0079 0.0140 0.0740 -0.2985 0.5577 -0.0762 -1.0960
7 N :fyyy 0.0079 0.0140 0.0740 -0.2985 -0.1859 -0.0762 -1.0960
8 N :fyzz 0.0288 0.0884 -0.1693 0.1093 -0.0000 0.6907 -0.2756
Orbital 8
1 N :py 4.9979
2 N :py -7.5508
3 N :py -0.8599
4 N :dyz -1.7514
5 N :dyz 0.0739
6 N :fxxy 0.6963
7 N :fyyy 0.6963
8 N :fyzz 1.2832
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0022 -0.3510 1.1018
2 N :dxy 1.3764 1.1213 0.5240
3 N :fxyz -0.1410 -0.9369 -1.3001
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:31:55 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -107.9829714466265642
Iter. 1: Coupled cluster CC2 energy : -107.9829603821782769
Iter. 2: Coupled cluster CC2 energy : -107.9841469608053330
Iter. 3: Coupled cluster CC2 energy : -107.9842138031335281
Iter. 4: Coupled cluster CC2 energy : -107.9841921852631259
Iter. 5: Coupled cluster CC2 energy : -107.9841923785066484
Iter. 6: Coupled cluster CC2 energy : -107.9841930963925023
Iter. 7: Coupled cluster CC2 energy : -107.9841930805131369
Iter. 8: Coupled cluster CC2 energy : -107.9841930624133539
Iter. 9: Coupled cluster CC2 energy : -107.9841930629601308
CC2 energy converged to within 0.10D-07 is -107.984193062960
Final 2-norm of the CC vector function: 9.92781706D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total MP2 energy: -107.9829714466
Total CC2 energy: -107.9841930630
+--------------------------------------------+
! 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: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7291065029 19.8399971805
2 0.7504672600 20.4212529475
3 0.8176311945 22.2488765764
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.255086560055020
@@ 1 2 -107.233725803008966
@@ 1 3 -107.166561868428545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4061 %
Double Excitation Contribution : 3.5939 %
||T1||/||T2|| : 5.1792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.611094 |
| 1 1 | 2 3 | 28 | | 0.276059 |
| 5 5 | 1 2 | 68 | | 0.711360 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.040275 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.040134 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.038747 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.040134 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.038747 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042529 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | 0.039002 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042529 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | 0.039002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9745 %
Double Excitation Contribution : 3.0255 %
||T1||/||T2|| : 5.6615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.759091 |
| 5 5 | 1 2 | 68 | | 0.596047 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.042576 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.065173 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8758 %
Double Excitation Contribution : 4.1242 %
||T1||/||T2|| : 4.8215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.923066 |
| 5 5 | 1 2 | 68 | | -0.263512 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.066668 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.044082 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.043194 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052489 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.047955 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052489 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.047955 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.043080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040616
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6447216016 17.5437672106
2 0.7148654789 19.4524792059
3 0.8041468907 21.8819500049
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.339471461323214
@@ 1 2 -107.269327584019550
@@ 1 3 -107.180046172231627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4643 %
Double Excitation Contribution (+/-): 0.1784 % / 0.3572 %
||T1||/||T2|| : 13.6267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.697521 |
| 1 1 | 2 3 | 28 | | 0.211799 |
| 5 5 | 1 2 | 68 | | 0.657781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.003034 |
| 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | -0.004060 |
| 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004376 |
| 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003895 |
| 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | 0.003713 |
| 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003720 |
| 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003069 |
| 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003470 |
| 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | -0.005023 |
| 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009443 |
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003945 |
| 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.004124 |
| 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004956 |
| 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003762 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.012314 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.011098 |
| 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005935 |
| 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005982 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.006223 |
| 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | 0.003741 |
| 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.004124 |
| 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004956 |
| 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003762 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.012314 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.011098 |
| 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005935 |
| 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005982 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.006223 |
| 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | -0.003741 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003767 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.003994 |
| 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003907 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.010588 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.003549 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | 0.004117 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | 0.008934 |
| 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | -0.007934 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.008158 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | 0.003059 |
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | -0.004121 |
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008553 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010170 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008191 |
| 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003201 |
| 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003431 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010170 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008191 |
| 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003201 |
| 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003431 |
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | 0.008807 |
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | -0.006976 |
| 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | -0.003974 |
| 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003741 |
| 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003974 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.005603 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.005772 |
| 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004278 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.006176 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.006720 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.006930 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004683 |
| 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.003193 |
| 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003711 |
| 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003741 |
| 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003974 |
| 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | 0.003974 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.005603 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.005772 |
| 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004278 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.006176 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.006720 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.006930 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004683 |
| 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.003193 |
| 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003711 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | 0.005642 |
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | -0.005357 |
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.003890 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003803 |
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004357 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.003982 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008228 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006163 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.009334 |
| 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003141 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003803 |
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004357 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.003982 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008228 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006163 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.009334 |
| 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003141 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.004084 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.003408 |
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | 0.003992 |
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004411 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | -0.006537 |
| 1 5 5 1 | 1 4 2 3 | 72 32 | (-) 9206 | -0.003585 |
| 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | 0.006534 |
| 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004759 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.010455 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.011213 |
| 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.003245 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.010455 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.011213 |
| 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.003245 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003816 |
| 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | 0.005643 |
| 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004844 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.005287 |
| 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004773 |
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003230 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.005287 |
| 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004773 |
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.002928
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7619 %
Double Excitation Contribution (+/-): 0.3632 % / 0.8748 %
||T1||/||T2|| : 8.9315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.675714 |
| 1 1 | 2 3 | 28 | | -0.397217 |
| 5 5 | 1 2 | 68 | | -0.602266 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.028791 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5186 %
Double Excitation Contribution (+/-): 0.4376 % / 1.0438 %
||T1||/||T2|| : 8.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.883623 |
| 5 5 | 1 2 | 68 | | -0.414929 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.030993 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.025739 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.025739 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024342
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6389229823 17.3859787519
2 0.7240209258 19.7016115875
3 0.9511408541 25.8818592189
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.345270080661479
@@ 2 2 -107.260172137178884
@@ 2 3 -107.033052208853746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution : 3.1509 %
||T1||/||T2|| : 5.5440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.970234 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061963 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047770 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.047609 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.045985 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.048940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4831 %
Double Excitation Contribution : 3.5169 %
||T1||/||T2|| : 5.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.976790 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.039700 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046432 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045245 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046976 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045402 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8931 %
Double Excitation Contribution : 3.1069 %
||T1||/||T2|| : 5.5845
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 | 22 | | 0.975584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.042484 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.045394 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.065927 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5489830671 14.9385891624
2 0.7077370430 19.2585045957
3 0.9370297887 25.4978775970
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.435209995906050
@@ 2 2 -107.276456019995834
@@ 2 3 -107.047163274242081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1774 % / 0.5287 %
||T1||/||T2|| : 11.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.956844 |
| 6 5 | 2 2 | 47 | | -0.254391 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019651 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.021166 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021045 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.020201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2870 % / 0.7566 %
||T1||/||T2|| : 9.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.981952 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023524 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022266 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023464 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022531 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.023172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9570 %
Double Excitation Contribution (+/-): 0.3253 % / 0.7176 %
||T1||/||T2|| : 9.7406
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 | 22 | | 0.969710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.021322 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.020778 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026936 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020951 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.025637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6389229823 17.3859787519
2 0.7240209258 19.7016115875
3 0.9511408541 25.8818592189
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.345270080661479
@@ 3 2 -107.260172137178884
@@ 3 3 -107.033052208853746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8491 %
Double Excitation Contribution : 3.1509 %
||T1||/||T2|| : 5.5440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.970234 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.039379 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.047609 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.045985 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061963 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047770 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.048940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196824
Printed all double excitations greater than 0.035502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4831 %
Double Excitation Contribution : 3.5169 %
||T1||/||T2|| : 5.2377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.976790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.039700 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.074233 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.046976 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.045402 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.046432 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.045245 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196452
Printed all double excitations greater than 0.037507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8931 %
Double Excitation Contribution : 3.1069 %
||T1||/||T2|| : 5.5845
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 | 25 | | 0.975584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.045394 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052185 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.065927 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.042484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.196869
Printed all double excitations greater than 0.035253
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5489830671 14.9385891624
2 0.7077370430 19.2585045957
3 0.9370297887 25.4978775970
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.435209995906050
@@ 3 2 -107.276456019995834
@@ 3 3 -107.047163274242067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2938 %
Double Excitation Contribution (+/-): 0.1774 % / 0.5287 %
||T1||/||T2|| : 11.8578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.956844 |
| 7 5 | 2 2 | 47 | | -0.254391 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.021166 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021045 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019651 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.020201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.016807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2870 % / 0.7566 %
||T1||/||T2|| : 9.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.981952 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.021488 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.023464 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.022531 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.023524 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.022266 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.023172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9570 %
Double Excitation Contribution (+/-): 0.3253 % / 0.7176 %
||T1||/||T2|| : 9.7406
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 | 25 | | 0.969710 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.025637 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026936 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.021322 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.020778 |
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9580323100 26.0693852731
2 0.9619864199 26.1769820775
3 1.2392656174 33.7221328538
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.026160752954809
@@ 4 2 -107.022206643029932
@@ 4 3 -106.744927445541578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1498 %
Double Excitation Contribution : 2.8502 %
||T1||/||T2|| : 5.8383
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 | 17 | | 0.695631 |
| 3 2 | 1 1 | 10 | | 0.695631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.034598 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044375 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041043 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034598 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041043 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2409 %
Double Excitation Contribution : 2.7591 %
||T1||/||T2|| : 5.9366
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 | 17 | | 0.696026 |
| 3 2 | 1 1 | 10 | | -0.696026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.034622 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.038611 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.038611 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.034622 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038611 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.038611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.033221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9102 %
Double Excitation Contribution : 3.0898 %
||T1||/||T2|| : 5.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.981502 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.043036 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.035962 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.043953 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.043097 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.043816 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.043953 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.043097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9442463435 25.6942500419
2 0.9633805534 26.2149183799
3 1.2211985118 33.2305019024
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.039946719457404
@@ 4 2 -107.020812509526763
@@ 4 3 -106.762994551115440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1445 %
Double Excitation Contribution (+/-): 0.2372 % / 0.6183 %
||T1||/||T2|| : 10.7652
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 | 17 | | 0.701687 |
| 3 2 | 1 1 | 10 | | 0.701687 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007253 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004548 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004095 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004183 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005314 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008165 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005444 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004853 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005356 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007870 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004200 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007056 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.008570 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005899 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005314 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008165 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004853 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005444 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004548 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004095 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007253 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004183 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004058 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.005798 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008217 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005798 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | -0.004058 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.008028 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.009275 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.004991 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005356 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007870 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.008570 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004200 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007056 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005899 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.008028 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.009275 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.004991 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.010743 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.017150 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010617 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010914 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | -0.004025 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005769 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006755 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.007563 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017976 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005247 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.012227 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.015625 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007167 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.009382 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006035 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004634 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003734 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004436 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.007193 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.005109 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007283 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016302 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005799 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005529 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005947 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009762 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007768 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006035 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.004634 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003734 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004436 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.007193 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005109 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.010743 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.017150 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010617 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010914 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | -0.004025 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005769 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006755 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.007563 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016302 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007768 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017976 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.012227 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.015625 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007167 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.009382 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.005799 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005529 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005947 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005247 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007283 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009762 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007501 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005566 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007501 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005566 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004044 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004044 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004665 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004080 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.003727 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004665 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004080 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.003727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.003700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0645 %
Double Excitation Contribution (+/-): 0.2464 % / 0.6891 %
||T1||/||T2|| : 10.2905
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 | 17 | | 0.702542 |
| 3 2 | 1 1 | 10 | | -0.702542 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021194 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1428 %
Double Excitation Contribution (+/-): 0.2144 % / 0.6428 %
||T1||/||T2|| : 10.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.990280 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.021542 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.021339 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.021657 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.021542 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.021339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018517
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7010683258 19.0770395716
2 0.7318275208 19.9140398444
3 0.8021893332 21.8286821556
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.283124737131232
@@ 5 2 -107.252365542140467
@@ 5 3 -107.182003729732628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7799 %
Double Excitation Contribution : 3.2201 %
||T1||/||T2|| : 5.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.916059 |
| 5 1 | 1 3 | 29 | | 0.273334 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036294 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | 0.035928 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.041225 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.041225 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | 0.035928 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.037560 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.086042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2012 %
Double Excitation Contribution : 3.7988 %
||T1||/||T2|| : 5.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.261245 |
| 1 5 | 2 2 | 73 | | 0.454990 |
| 5 1 | 1 3 | 29 | | 0.825621 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.043988 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.051141 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.073542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9356 %
Double Excitation Contribution : 4.0644 %
||T1||/||T2|| : 4.8584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.868020 |
| 5 1 | 1 3 | 29 | | -0.417148 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052643 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.045825 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052643 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.045825 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.071192 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.051020 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.043714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195893
Printed all double excitations greater than 0.040321
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6402691720 17.4226104364
2 0.7152187256 19.4620915360
3 0.7778023288 21.1650780083
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.343923890985607
@@ 5 2 -107.268974337375724
@@ 5 3 -107.206390734163719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4602 %
Double Excitation Contribution (+/-): 0.1488 % / 0.3910 %
||T1||/||T2|| : 13.5740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.814573 |
| 5 1 | 1 3 | 29 | | 0.509914 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.003199 |
| 5 1 1 1 | 1 2 2 3 | 15 28 | (-) 2283 | 0.003224 |
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003577 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.005267 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004610 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.006695 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009586 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004332 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006728 |
| 5 1 1 1 | 5 5 1 3 | 5 31 | (+) 2525 | 0.003759 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004119 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006683 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005234 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009586 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004332 |
| 7 1 3 1 | 4 6 1 2 | 54 19 | (-) 1566 | -0.003198 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.003770 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.003780 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003199 |
| 1 1 5 1 | 2 4 1 2 | 60 17 | (-) 1404 | -0.003000 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.006741 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.007330 |
| 1 1 5 1 | 13 2 1 3 | 71 28 | (+) 2339 | -0.003163 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.006722 |
| 1 1 5 1 | 7 3 1 3 | 65 29 | (-) 2417 | 0.003569 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.004358 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003801 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | -0.003739 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005495 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003133 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.004584 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.005278 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009439 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.013821 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009841 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014646 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004060 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004257 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.004584 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003801 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | -0.003739 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.005278 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009841 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014646 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003133 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004060 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004257 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009439 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.013821 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005495 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.010833 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004253 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.005787 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.011250 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.008580 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.003187 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.005718 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | 0.003841 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008281 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004097 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007219 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.003863 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (+) 6183 | -0.003051 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.006574 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.010833 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004253 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005191 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.005385 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003240 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.006674 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004879 |
| 6 1 1 2 | 7 3 2 1 | 15 24 | (+) 8084 | -0.002967 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010030 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004216 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004780 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003099 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003980 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | 0.003218 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | -0.003168 |
| 2 1 5 2 | 5 7 1 1 | 46 28 | (+) 8335 | 0.003213 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.007456 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.004437 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.005092 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008337 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004374 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004637 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005298 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.003765 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004243 |
| 8 6 3 5 | 2 2 1 2 | 40 47 | (+) 9374 | 0.003141 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005298 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003240 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.006674 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004879 |
| 7 1 1 3 | 1 3 2 1 | 9 27 | (+) 11158 | -0.002967 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010030 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004216 |
| 5 1 3 3 | 13 7 1 1 | 40 31 | (+) 11409 | 0.003213 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004780 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003099 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003980 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003218 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | -0.003168 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.007456 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.004437 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.005092 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005298 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008337 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004374 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004637 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005298 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.003765 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004243 |
| 3 7 5 5 | 2 2 1 2 | 43 47 | (+) 12292 | 0.003141 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004637 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9199 %
Double Excitation Contribution (+/-): 0.2897 % / 0.7904 %
||T1||/||T2|| : 9.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.532959 |
| 1 5 | 2 2 | 73 | | 0.533814 |
| 5 1 | 1 3 | 29 | | 0.642588 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.024675 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3852 %
Double Excitation Contribution (+/-): 0.1981 % / 0.4167 %
||T1||/||T2|| : 12.7139
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 | 43 | | -0.659638 |
| 6 2 | 2 1 | 44 | | 0.232993 |
| 7 3 | 1 1 | 51 | | -0.659638 |
| 7 3 | 2 1 | 52 | | 0.232993 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.011499 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.006241 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.010817 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005379 |
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.005361 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003891 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003383 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003479 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004835 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (-) 3417 | -0.003426 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004319 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005510 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.004060 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007761 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.009917 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007650 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009443 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004596 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006330 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005198 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005323 |
| 1 2 5 2 | 3 2 2 1 | 74 41 | (-) 3434 | 0.003355 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.014040 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006745 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004286 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004371 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003573 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004835 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (-) 4065 | -0.003426 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004319 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005510 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.004060 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.010817 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005379 |
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.005361 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003891 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004286 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004371 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007761 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.009917 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007650 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009443 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004596 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006330 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005198 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005323 |
| 6 3 2 3 | 8 3 1 1 | 50 49 | (-) 4082 | 0.003355 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.011539 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.011499 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003941 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.003383 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007078 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004093 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.006241 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.014040 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006745 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003573 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003479 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008133 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.004575 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.008133 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.004575 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003199 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.003199 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.005644 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003401 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004818 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005603 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004206 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005644 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.008058 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.003744 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003367 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003236 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003171 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006645 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003807 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005609 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.004586 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006409 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003497 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.006645 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.003807 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.008133 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.004575 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.008133 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.004575 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.003199 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.003199 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.003401 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004818 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.005603 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004206 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.005644 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.005644 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.006645 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.003807 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006409 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005609 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.004586 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.008058 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.003744 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003367 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003236 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003171 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006645 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.003807 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003497 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004319 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004319 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.011539 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007078 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004093 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.003136
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6190806020 16.8460401185
2 0.7036827229 19.1481809359
3 0.9982630777 27.1641201500
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.365112460939301
@@ 6 2 -107.280510340015923
@@ 6 3 -106.985929985258608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6026 %
Double Excitation Contribution : 3.3974 %
||T1||/||T2|| : 5.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.948424 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059296 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.044490 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.046222 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.043860 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.044293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9465 %
Double Excitation Contribution : 3.0535 %
||T1||/||T2|| : 5.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.968047 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.043942 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.044428 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046290 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046391 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.052479 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.036692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3797 %
Double Excitation Contribution : 3.6203 %
||T1||/||T2|| : 5.1596
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 | 25 | | 0.972869 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.062756 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.055065 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.072128 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.048727 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038054
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686971534 15.4750367398
2 0.6967531542 18.9596177773
3 0.9879657160 26.8839146855
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.415495909577089
@@ 6 2 -107.287439908802028
@@ 6 3 -106.996227346919085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.2217 % / 0.6001 %
||T1||/||T2|| : 10.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.952618 |
| 6 1 | 2 3 | 18 | | -0.256856 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.021584 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.019800 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.021318 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.018519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.2212 % / 0.6629 %
||T1||/||T2|| : 10.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022093 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022253 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023150 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023070 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8125 %
Double Excitation Contribution (+/-): 0.3576 % / 0.8299 %
||T1||/||T2|| : 9.1220
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 | 25 | | 0.964601 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031680 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.027026 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.027479 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.022186 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.024087 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.027079 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6190806020 16.8460401185
2 0.7036827229 19.1481809359
3 0.9982630777 27.1641201500
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.365112460939301
@@ 7 2 -107.280510340015908
@@ 7 3 -106.985929985258608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6026 %
Double Excitation Contribution : 3.3974 %
||T1||/||T2|| : 5.3323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.948424 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.044490 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059296 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.043860 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.046222 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.049894 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.044293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9465 %
Double Excitation Contribution : 3.0535 %
||T1||/||T2|| : 5.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.968047 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.044428 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.043942 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046391 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046290 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059914 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.052479 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.036692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3797 %
Double Excitation Contribution : 3.6203 %
||T1||/||T2|| : 5.1596
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 | 28 | | 0.972869 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.048727 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055124 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.055065 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.062756 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.072128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038054
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5686971534 15.4750367398
2 0.6967531542 18.9596177773
3 0.9879657160 26.8839146855
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.415495909577089
@@ 7 2 -107.287439908802028
@@ 7 3 -106.996227346919071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1783 %
Double Excitation Contribution (+/-): 0.2217 % / 0.6001 %
||T1||/||T2|| : 10.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.952618 |
| 7 1 | 2 3 | 18 | | -0.256856 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.021584 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.021318 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.019800 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020673 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.018519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1159 %
Double Excitation Contribution (+/-): 0.2212 % / 0.6629 %
||T1||/||T2|| : 10.5881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.984165 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022253 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022093 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023070 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023150 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8125 %
Double Excitation Contribution (+/-): 0.3576 % / 0.8299 %
||T1||/||T2|| : 9.1220
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 | 28 | | 0.964601 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.022186 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.024087 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.027079 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025333 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.027026 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031680 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.027479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021794
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8372004713 22.7813836858
2 0.8426785083 22.9304486548
3 1.2236778482 33.2979680759
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.146992591641720
@@ 8 2 -107.141514554661114
@@ 8 3 -106.760515214783680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7772 %
Double Excitation Contribution : 2.2228 %
||T1||/||T2|| : 6.6324
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 | 18 | | -0.674451 |
| 7 2 | 1 1 | 10 | | 0.674451 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033161 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4919 %
Double Excitation Contribution : 2.5081 %
||T1||/||T2|| : 6.2346
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 | 18 | | 0.677847 |
| 7 2 | 1 1 | 10 | | 0.677847 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033875 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.033875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2327 %
Double Excitation Contribution : 2.7673 %
||T1||/||T2|| : 5.9276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.982307 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.043319 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.042733 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.043319 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.042733 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.046237 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.034626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033270
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8079915071 21.9865673378
2 0.8374899503 22.7892608091
3 1.2022364405 32.7145176927
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.176201555871685
@@ 8 2 -107.146703112678509
@@ 8 3 -106.781956622496807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3539 %
Double Excitation Contribution (+/-): 0.1814 % / 0.4647 %
||T1||/||T2|| : 12.4003
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 | 18 | | 0.669154 |
| 6 3 | 2 1 | 19 | | -0.211071 |
| 7 2 | 1 1 | 10 | | 0.669154 |
| 7 2 | 2 1 | 11 | | -0.211071 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004546 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004407 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.003361 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004320 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003762 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004407 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010580 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004320 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006601 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.003361 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003983 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004546 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003762 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008105 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004664 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006015 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004442 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003986 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003355 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004941 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005993 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004305 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005333 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.009103 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.003221 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.003775 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003255 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005854 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004762 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003647 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.006266 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003222 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006015 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004442 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008105 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.004664 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005333 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003986 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003355 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004941 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005993 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004305 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.003775 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005854 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004762 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.006266 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003222 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009103 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.003221 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003255 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003647 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004044 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004254 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005617 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004305 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013090 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004212 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006036 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003228 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.008674 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.009831 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007741 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010193 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003721 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004892 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006466 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005263 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.005868 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.003380 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004550 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015475 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.010775 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005469 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003916 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.005927 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.003693 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004838 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.003805 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005293 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005633 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004172 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004071 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005480 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.008674 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.009831 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007741 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010193 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003721 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004892 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006466 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005263 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.005868 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.003380 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010580 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013090 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004212 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006601 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006036 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003228 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004838 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003805 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004044 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004254 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005617 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004305 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015475 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005293 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005633 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004550 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.003693 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003983 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.010775 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005469 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003916 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.005927 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004172 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004071 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199353
Printed all double excitations greater than 0.003215
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1825 %
Double Excitation Contribution (+/-): 0.2189 % / 0.5986 %
||T1||/||T2|| : 11.0144
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 | 18 | | 0.679160 |
| 7 2 | 1 1 | 10 | | -0.679160 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004776 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004252 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004338 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | -0.003819 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004810 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004674 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004009 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.004124 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004252 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004338 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.003819 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.010967 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.004674 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.007262 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004810 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004009 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004036 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004680 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004776 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004124 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006301 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.004586 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006301 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004586 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.015305 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007003 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006864 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010331 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010034 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005187 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007343 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005187 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004418 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004437 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.009502 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005543 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005927 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004887 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004316 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005543 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003876 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006301 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.004586 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006301 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.004586 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.015305 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007003 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006864 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010034 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.007343 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004418 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004437 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004316 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005543 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005927 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004887 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005543 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.009502 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003876 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004252 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004338 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005877 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004502 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.014289 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005346 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.006428 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.009214 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.010597 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008098 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.010770 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003819 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005027 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.006696 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005523 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006202 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004933 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.016270 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.011509 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.005896 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004009 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006119 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.004563 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005094 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.003987 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.005482 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.005895 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.004458 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004435 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005806 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009214 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010597 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008098 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010770 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003819 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005027 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006696 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005523 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006202 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010967 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014289 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005346 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007262 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006428 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005094 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.003987 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004252 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004338 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005877 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004502 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016270 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005482 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005895 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004933 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004036 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.004563 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004680 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011509 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005896 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004009 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006119 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004458 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004435 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.003617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2281 %
Double Excitation Contribution (+/-): 0.1816 % / 0.5903 %
||T1||/||T2|| : 11.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.978954 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.020984 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.020677 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.020984 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.020677 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.019056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017571
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -107.9841930629601308
Iter. 1: Coupled cluster CCSD energy : -107.9917859446324684
Iter. 2: Coupled cluster CCSD energy : -107.9958274026504768
Iter. 3: Coupled cluster CCSD energy : -107.9957435306140923
Iter. 4: Coupled cluster CCSD energy : -107.9957550194112770
Iter. 5: Coupled cluster CCSD energy : -107.9957609481095204
Iter. 6: Coupled cluster CCSD energy : -107.9957609326793317
Iter. 7: Coupled cluster CCSD energy : -107.9957610517455180
Iter. 8: Coupled cluster CCSD energy : -107.9957610400627885
Iter. 9: Coupled cluster CCSD energy : -107.9957610332400719
CCSD energy converged to within 0.10D-07 is -107.995761033240
Final 2-norm of the CC vector function: 2.60226869D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9841930630
Total CCSD energy: -107.9957610332
+--------------------------------------------+
! 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: 13845
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 0.7293106799 19.8455531185
2 0.7470206865 20.3274669137
3 0.8192710684 22.2934998130
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.266450353365869
@@ 1 2 -107.248740346720851
@@ 1 3 -107.176489964888717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6320 %
Double Excitation Contribution : 4.3680 %
||T1||/||T2|| : 4.6791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.570535 |
| 1 1 | 2 3 | 28 | | 0.309115 |
| 5 5 | 1 2 | 68 | | 0.724821 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.042722 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.046974 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.042807 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.042807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9588 %
Double Excitation Contribution : 4.0412 %
||T1||/||T2|| : 4.8729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.782859 |
| 5 5 | 1 2 | 68 | | 0.552470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.050007 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.078453 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.047118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195917
Printed all double excitations greater than 0.040206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1856 %
Double Excitation Contribution : 4.8144 %
||T1||/||T2|| : 4.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.906866 |
| 5 5 | 1 2 | 68 | | -0.298442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.075924 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.045715 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.044648 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.054804 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.051556 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.054804 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.051556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043884
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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 0.6429570547 17.4957514447
2 0.7148248681 19.4513741280
3 0.8070718653 21.9615426120
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.352803978585797
@@ 1 2 -107.280936165166978
@@ 1 3 -107.188689167928345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3121 %
Double Excitation Contribution (+/-): 0.1992 % / 0.4886 %
||T1||/||T2|| : 12.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.698809 |
| 1 1 | 2 3 | 28 | | 0.213578 |
| 5 5 | 1 2 | 68 | | 0.654604 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.016636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6187 %
Double Excitation Contribution (+/-): 0.3131 % / 1.0682 %
||T1||/||T2|| : 8.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.670045 |
| 1 1 | 2 3 | 28 | | -0.426460 |
| 5 5 | 1 2 | 68 | | -0.586915 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.032995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.3476 % / 1.2251 %
||T1||/||T2|| : 7.9111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.867188 |
| 5 5 | 1 2 | 68 | | -0.439583 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.038202 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.026771 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.025342 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.026771 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.025342 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025081
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6358423275 17.3021498717
2 0.7211842212 19.6244209289
3 0.9472933066 25.7771621243
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.359918705697851
@@ 2 2 -107.274576812053354
@@ 2 3 -107.048467726680244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6410 %
Double Excitation Contribution : 4.3590 %
||T1||/||T2|| : 4.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963608 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.078078 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056276 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.052426 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.050231 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5601 %
Double Excitation Contribution : 4.4399 %
||T1||/||T2|| : 4.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.972231 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.048145 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050658 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050304 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.051805 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050461 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9775 %
Double Excitation Contribution : 4.0225 %
||T1||/||T2|| : 4.8847
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 | 22 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.047886 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051399 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.064291 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.048035 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5473348079 14.8937377483
2 0.7046225272 19.1737543094
3 0.9330009689 25.3882478332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.448426225375044
@@ 2 2 -107.291138506085332
@@ 2 3 -107.062760064332878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1111 %
Double Excitation Contribution (+/-): 0.1580 % / 0.7310 %
||T1||/||T2|| : 10.5590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.954645 |
| 6 5 | 2 2 | 47 | | -0.256266 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021523 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.025104 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024388 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7396 %
Double Excitation Contribution (+/-): 0.2666 % / 0.9939 %
||T1||/||T2|| : 8.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.980294 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.024592 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026505 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025008 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026129 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025193 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7512 %
Double Excitation Contribution (+/-): 0.3038 % / 0.9450 %
||T1||/||T2|| : 8.8927
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 | 22 | | 0.970581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.024472 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025660 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024295 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022350
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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 0.6358423275 17.3021498717
2 0.7211842212 19.6244209289
3 0.9472933066 25.7771621243
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.359918705697851
@@ 3 2 -107.274576812053340
@@ 3 3 -107.048467726680258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6410 %
Double Excitation Contribution : 4.3590 %
||T1||/||T2|| : 4.6841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963608 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.049841 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.052426 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.050231 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.078078 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056276 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195592
Printed all double excitations greater than 0.041757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5601 %
Double Excitation Contribution : 4.4399 %
||T1||/||T2|| : 4.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.972231 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.048145 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.085973 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.051805 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.050461 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050658 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.050304 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195510
Printed all double excitations greater than 0.042142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9775 %
Double Excitation Contribution : 4.0225 %
||T1||/||T2|| : 4.8847
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 | 25 | | 0.971351 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051399 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.048035 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.064291 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.047886 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045086 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040112
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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 0.5473348079 14.8937377483
2 0.7046225272 19.1737543094
3 0.9330009689 25.3882478332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.448426225375044
@@ 3 2 -107.291138506085332
@@ 3 3 -107.062760064332892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1111 %
Double Excitation Contribution (+/-): 0.1580 % / 0.7310 %
||T1||/||T2|| : 10.5590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.954645 |
| 7 5 | 2 2 | 47 | | -0.256266 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.018987 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.025104 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024388 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021523 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.024450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7396 %
Double Excitation Contribution (+/-): 0.2666 % / 0.9939 %
||T1||/||T2|| : 8.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.980294 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.024592 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.025887 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026129 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.025193 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026505 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.025008 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198736
Printed all double excitations greater than 0.022454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7512 %
Double Excitation Contribution (+/-): 0.3038 % / 0.9450 %
||T1||/||T2|| : 8.8927
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 | 25 | | 0.970581 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024295 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025660 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.024472 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.027240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022350
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
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 0.9522507764 25.9120617409
2 0.9552616072 25.9939906137
3 1.2102018111 32.9312664531
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.043510256837550
@@ 4 2 -107.040499426072444
@@ 4 3 -106.785559222153182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2360 %
Double Excitation Contribution : 3.7640 %
||T1||/||T2|| : 5.0564
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 | 17 | | 0.692302 |
| 3 2 | 1 1 | 10 | | 0.692302 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.039127 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044260 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041126 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.039127 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041126 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1913 %
Double Excitation Contribution : 3.8087 %
||T1||/||T2|| : 5.0255
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 | 17 | | 0.692184 |
| 3 2 | 1 1 | 10 | | -0.692184 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.010147 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.010147 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017277 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | -0.016184 |
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.012298 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.012167 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017277 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.012167 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.012298 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.019662 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.019209 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.030723 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.022364 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017277 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.012298 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.012167 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | 0.016184 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017277 |
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.012298 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.012167 |
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | -0.012190 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | -0.012190 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | -0.012190 |
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | 0.012190 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | 0.025084 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | -0.011721 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.019662 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.030723 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.019209 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.022364 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | -0.025084 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | 0.011721 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010787 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.038520 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | -0.022803 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010787 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | 3568 | 0.010626 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | 0.016633 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010787 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037857 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.011028 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | -0.036685 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | -0.020307 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | -0.009647 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010711 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | -0.008921 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010711 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | 3555 | -0.008872 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | 3580 | 0.012697 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037857 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.014483 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.012605 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010711 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.014800 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | 0.008921 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010711 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | 4122 | 0.008872 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038520 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | 0.022803 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010787 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | 4135 | -0.010626 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | -0.016633 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037857 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.014800 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037857 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.036685 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | 0.020307 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.009647 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | -0.014483 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.012605 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.011028 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | 4154 | -0.012697 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.009647 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.009647 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | -0.008572 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.008456 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009612 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.028875 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.022875 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | 0.008572 |
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | 0.010738 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.008456 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009612 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.028875 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.022875 |
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | -0.010738 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.014020 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.014020 |
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.009739 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | -0.007854 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.009365 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.009739 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | 0.007854 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.009365 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.009739 |
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.009739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.007806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2930 %
Double Excitation Contribution : 41.7070 %
||T1||/||T2|| : 1.1822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.761651 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.395707 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.390931 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.144081 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.144081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.152700
Printed all double excitations greater than 0.129162
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
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 0.9382875660 25.5321034591
2 0.9568264419 26.0365719340
3 1.2137693203 33.0283433159
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.057473467193731
@@ 4 2 -107.038934591294790
@@ 4 3 -106.781991712979220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9018 %
Double Excitation Contribution (+/-): 0.2355 % / 0.8627 %
||T1||/||T2|| : 9.4897
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 | 17 | | 0.700826 |
| 3 2 | 1 1 | 10 | | 0.700826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004798 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004798 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007083 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004926 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004766 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004959 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004909 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008813 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006099 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006162 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005267 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009230 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004838 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009333 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.013816 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.010438 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004909 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008813 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006162 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006099 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004926 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004766 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007083 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004959 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006172 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.007557 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006172 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.009253 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.012653 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005494 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005935 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005267 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009230 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.013816 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004838 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009333 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.010438 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009253 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012653 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005935 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005494 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.011429 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.020160 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010508 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.011517 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005489 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005338 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.006769 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008540 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.017524 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006004 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013288 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.018815 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.007181 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.010578 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.004845 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004847 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004543 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005530 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006322 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004551 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.006751 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015756 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007255 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005340 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006516 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008081 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007290 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004847 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004543 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005530 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006322 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004551 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011429 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020160 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010508 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011517 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005489 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005338 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006769 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008540 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015756 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007290 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.017524 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013288 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018815 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007181 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010578 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004845 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007255 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005340 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006516 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006004 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006751 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008081 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004378 |
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.004208 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004656 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014115 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011097 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004378 |
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.004208 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004656 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.014115 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011097 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006756 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006756 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004738 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.004993 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004975 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004738 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.004993 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.004975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.004192
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8042 %
Double Excitation Contribution (+/-): 0.2428 % / 0.9531 %
||T1||/||T2|| : 9.0898
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 | 17 | | 0.701545 |
| 3 2 | 1 1 | 10 | | -0.701545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008080 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005042 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005160 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005160 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007315 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005158 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005003 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005110 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007315 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005110 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006016 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010161 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005010 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.009759 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015145 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.011162 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007315 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005110 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.005158 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005003 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007315 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005110 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.004748 |
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | 0.004576 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.004634 |
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | -0.004576 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.010051 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.013454 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.005939 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.006061 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006016 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010161 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015145 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005010 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009759 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011162 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010051 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.013454 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.006061 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005939 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005546 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.011067 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.020223 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010268 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011406 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005546 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005399 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.006679 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008455 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005546 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.020654 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006110 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.013026 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.018797 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007042 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010543 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004926 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005480 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005202 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004629 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005480 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006425 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.004526 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.006906 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017252 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007342 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005271 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006444 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005480 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009181 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007141 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005202 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.004629 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005480 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006425 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004526 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.011067 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.020223 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.010268 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.011406 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005546 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005399 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.006679 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008455 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017252 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007141 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020654 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013026 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.018797 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007042 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.010543 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004926 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007342 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005271 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006444 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006110 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.006906 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009181 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.004926 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.004926 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004511 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004497 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.014060 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.011354 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004511 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | -0.004497 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.014060 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.011354 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007009 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007009 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.005498 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005243 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006439 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005498 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005243 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.004374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7523 %
Double Excitation Contribution (+/-): 0.2157 % / 1.0320 %
||T1||/||T2|| : 8.8964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.988404 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.022899 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.026810 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.025124 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026200 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.026810 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.025124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022340
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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 0.6980315367 18.9944043347
2 0.7306584786 19.8822285869
3 0.8048301215 21.9005416600
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.297729496581368
@@ 5 2 -107.265102554659848
@@ 5 3 -107.190930911735961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5757 %
Double Excitation Contribution : 4.4243 %
||T1||/||T2|| : 4.6479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.895963 |
| 5 1 | 1 3 | 29 | | 0.308865 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045883 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.042561 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.042561 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.051459 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.097048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2281 %
Double Excitation Contribution : 4.7719 %
||T1||/||T2|| : 4.4672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.290915 |
| 1 5 | 2 2 | 73 | | 0.491082 |
| 5 1 | 1 3 | 29 | | 0.788723 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.050098 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.057243 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.079011 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.049336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1375 %
Double Excitation Contribution : 4.8625 %
||T1||/||T2|| : 4.4233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.840154 |
| 5 1 | 1 3 | 29 | | -0.454627 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.052790 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.047920 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.052790 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.047920 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.083441 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.050304 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.048267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195077
Printed all double excitations greater than 0.044102
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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 0.6384714441 17.3736917734
2 0.7140800360 19.4311062167
3 0.7734678460 21.0471307310
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.357289589108333
@@ 5 2 -107.281680997223560
@@ 5 3 -107.222293187260718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3091 %
Double Excitation Contribution (+/-): 0.1378 % / 0.5531 %
||T1||/||T2|| : 11.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.811733 |
| 5 1 | 1 3 | 29 | | 0.512719 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | -0.003441 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.007953 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004402 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007789 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010067 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004284 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.005892 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004613 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006766 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005273 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010067 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004284 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004149 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.008795 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.008487 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.007824 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003591 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.004744 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006599 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005395 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006307 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008636 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015536 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.008840 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016481 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.003468 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004510 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005395 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004744 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006307 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.008840 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016481 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.003468 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004510 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008636 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015536 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006599 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.012578 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003491 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004483 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.006865 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.012320 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009494 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003382 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004291 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006262 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.008830 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.004989 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006867 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004375 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.007436 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003639 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007487 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.012578 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003491 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004483 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.005341 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.007171 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | 0.003452 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003837 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004258 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.011181 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009002 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010145 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003920 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007768 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006884 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.010252 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.006424 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007005 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.008899 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005053 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.004811 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.005889 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005129 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004099 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.005889 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003452 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003837 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004258 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.011181 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009002 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010145 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003920 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007768 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006884 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.010252 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.006424 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007005 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.005889 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.008899 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005053 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.004811 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.005889 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005129 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004099 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.004811 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.004811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7526 %
Double Excitation Contribution (+/-): 0.2300 % / 1.0174 %
||T1||/||T2|| : 8.8976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.529853 |
| 1 5 | 2 2 | 73 | | 0.557186 |
| 5 1 | 1 3 | 29 | | 0.623764 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.025885 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2774 %
Double Excitation Contribution (+/-): 0.1870 % / 0.5356 %
||T1||/||T2|| : 11.7214
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 | 43 | | -0.657507 |
| 6 2 | 2 1 | 44 | | 0.236965 |
| 7 3 | 1 1 | 51 | | -0.657507 |
| 7 3 | 2 1 | 52 | | 0.236965 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.010490 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005460 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.011770 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005272 |
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006505 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.003914 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003899 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004172 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.004773 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003643 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.007006 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.010401 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.007488 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.009838 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004636 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.006648 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.004848 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005615 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013729 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006221 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004486 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004446 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003439 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003899 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004172 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.004773 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003643 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.011770 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005272 |
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006505 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.003914 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004486 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004446 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.007006 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.010401 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.007488 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.009838 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004636 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.006648 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.004848 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005615 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.010757 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.010490 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004459 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007280 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003490 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005460 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.013729 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006221 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003439 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009161 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005273 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009161 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005273 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004432 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004432 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.007867 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005435 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004610 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004135 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005387 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007260 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003420 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.003973 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003523 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.007867 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004470 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004610 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007582 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006594 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006169 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003530 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008312 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005130 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.005790 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.005953 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003831 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006208 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005012 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008312 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005130 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009161 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005273 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009161 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005273 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004432 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004432 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005435 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004135 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005387 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007260 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003420 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003973 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.007867 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003523 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007867 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004610 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004470 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004610 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008312 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005130 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006208 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.005790 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.005953 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.007582 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006594 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006169 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003530 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008312 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005130 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003831 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005012 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004172 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004172 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.010757 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007280 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003490 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.003400
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.6164676678 16.7749385605
2 0.7013034084 19.0834364939
3 0.9956734195 27.0936519666
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.379293365479271
@@ 6 2 -107.294457624833370
@@ 6 3 -107.000087613704110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5450 %
Double Excitation Contribution : 4.4550 %
||T1||/||T2|| : 4.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.940034 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.074022 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.048432 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.054304 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.047297 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9373 %
Double Excitation Contribution : 4.0627 %
||T1||/||T2|| : 4.8594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.960382 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.048101 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.048497 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.049418 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.049985 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061024 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.046743 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.043248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4109 %
Double Excitation Contribution : 4.5891 %
||T1||/||T2|| : 4.5597
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 | 25 | | 0.965642 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056141 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.047052 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.079109 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.045274 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.050066 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.055431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042844
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.5670640281 15.4305971408
2 0.6937017740 18.8765854993
3 0.9858691692 26.8268647442
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.428697005122388
@@ 6 2 -107.302059259244672
@@ 6 3 -107.009891864027111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0189 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7846 %
||T1||/||T2|| : 10.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.950202 |
| 6 1 | 2 3 | 18 | | -0.260153 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026004 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021542 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024931 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9486 %
||T1||/||T2|| : 9.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.982221 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024594 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.024668 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.025790 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.025349 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6371 %
Double Excitation Contribution (+/-): 0.3005 % / 1.0624 %
||T1||/||T2|| : 8.5072
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 | 25 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.028577 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.023623 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029518 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028661 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.026050 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.028580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023349
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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 0.6164676678 16.7749385605
2 0.7013034084 19.0834364939
3 0.9956734195 27.0936519666
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.379293365479271
@@ 7 2 -107.294457624833370
@@ 7 3 -107.000087613704153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5450 %
Double Excitation Contribution : 4.4550 %
||T1||/||T2|| : 4.6311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.940034 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.048432 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.074022 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.047297 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.054304 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.058896 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.048085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9373 %
Double Excitation Contribution : 4.0627 %
||T1||/||T2|| : 4.8594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.960382 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.048497 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.048101 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.049985 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.049418 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.060286 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061024 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.046743 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.043248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.195895
Printed all double excitations greater than 0.040313
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4109 %
Double Excitation Contribution : 4.5891 %
||T1||/||T2|| : 4.5597
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 | 28 | | 0.965642 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047979 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.045274 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.050066 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.055431 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.047052 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056141 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.079109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195357
Printed all double excitations greater than 0.042844
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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 0.5670640281 15.4305971408
2 0.6937017740 18.8765854993
3 0.9858691692 26.8268647442
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.428697005122388
@@ 7 2 -107.302059259244672
@@ 7 3 -107.009891864027125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0189 %
Double Excitation Contribution (+/-): 0.1965 % / 0.7846 %
||T1||/||T2|| : 10.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.950202 |
| 7 1 | 2 3 | 18 | | -0.260153 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026004 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024931 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021542 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023735 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.1786 % / 0.9486 %
||T1||/||T2|| : 9.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.982221 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.024668 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024594 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.025349 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.025790 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6371 %
Double Excitation Contribution (+/-): 0.3005 % / 1.0624 %
||T1||/||T2|| : 8.5072
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 | 28 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028661 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.026050 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.028580 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.023623 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.028577 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023349
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
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 0.8339284387 22.6923471481
2 0.8367031474 22.7678508143
3 1.2155511507 33.0768293874
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.161832594576936
@@ 8 2 -107.159057885813468
@@ 8 3 -106.780209882581076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2651 %
Double Excitation Contribution : 2.7349 %
||T1||/||T2|| : 5.9636
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 | 18 | | -0.671633 |
| 7 2 | 1 1 | 10 | | 0.671633 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010438 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010614 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007158 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011826 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.006619 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008559 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.006788 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.012238 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008559 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.011396 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007818 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010614 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007158 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011826 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.006788 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.012238 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008559 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.006619 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008559 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.011396 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010438 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007818 |
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.006757 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007007 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018380 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.010940 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.018380 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.010940 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007656 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007656 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.013037 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.013007 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010552 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.015874 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.007304 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008147 |
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006765 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.006626 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015851 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007572 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015851 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007758 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | 0.007758 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.008268 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | 0.008268 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | 0.008105 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | 0.016770 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | -0.009471 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011485 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016770 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009471 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.006757 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007007 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.018380 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.010940 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018380 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.010940 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007656 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007656 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015851 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.013037 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007758 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.013007 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010552 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.015874 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.007304 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008147 |
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006765 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.006626 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007572 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015851 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | 0.007758 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | 0.008268 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.008268 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016770 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009471 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | -0.008105 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | 0.016770 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | -0.009471 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011485 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.010614 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | 0.007555 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007158 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.024230 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009343 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.011067 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008559 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.021155 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.022580 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011826 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.014284 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.012712 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.006878 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.008836 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | 0.006938 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.031953 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.024806 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | 0.011457 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | 0.011396 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.014615 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.006976 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.014962 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.010622 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008559 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007134 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | -0.008763 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.011676 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007158 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.021155 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.022580 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011826 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.014284 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.012712 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.006878 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.024230 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009343 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.011067 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008559 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.010614 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | -0.007555 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.031953 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.014962 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.010622 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008559 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007134 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.008836 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | -0.006938 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.006976 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.024806 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | -0.011457 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011396 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014615 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | 0.008763 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.011676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.006615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3321 %
Double Excitation Contribution : 3.6679 %
||T1||/||T2|| : 5.1248
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 | 18 | | 0.672549 |
| 7 2 | 1 1 | 10 | | 0.672549 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.055378 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.055378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.196298
Printed all double excitations greater than 0.038303
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0265 %
Double Excitation Contribution : 4.9735 %
||T1||/||T2|| : 4.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.970587 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.049828 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.047697 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.049828 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.047697 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.053655 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.048815 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.048815 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.048860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194963
Printed all double excitations greater than 0.044603
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
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 0.8047273719 21.8977457002
2 0.8306433058 22.6029541355
3 1.1845140146 32.2322659528
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.191033661371961
@@ 8 2 -107.165117727441910
@@ 8 3 -106.811247018661049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2583 %
Double Excitation Contribution (+/-): 0.1592 % / 0.5825 %
||T1||/||T2|| : 11.5687
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 | 18 | | 0.667683 |
| 6 3 | 2 1 | 19 | | -0.214810 |
| 7 2 | 1 1 | 10 | | 0.667683 |
| 7 2 | 2 1 | 11 | | -0.214810 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004831 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004139 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004321 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003958 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004139 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008587 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004321 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005611 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003794 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004831 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003958 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003507 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009239 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005485 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006041 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005137 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004201 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.006499 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005184 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005493 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.007859 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003687 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004078 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007644 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.003811 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.008492 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005203 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004828 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004262 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003609 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.005965 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005880 |
| 2 1 5 3 | 7 3 1 1 | 48 27 | (-) 3914 | 0.003480 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005250 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007988 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004518 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003507 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006041 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005137 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009239 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005485 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004201 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007644 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.006499 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.003811 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005184 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005493 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.007859 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003687 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004078 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004262 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005965 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005880 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007988 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004518 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.008492 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005203 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004828 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003609 |
| 3 1 5 2 | 1 9 1 1 | 42 30 | (-) 6988 | 0.003480 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005250 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.003909 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005458 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.004873 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.003774 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003539 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.011869 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004630 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005444 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004350 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.007995 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.010050 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007144 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.010940 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005913 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.004599 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.006989 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.004953 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006144 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004211 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003535 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.015313 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.011896 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.005518 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.005767 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007187 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.003882 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006091 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005124 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004210 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004006 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005784 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003539 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.007995 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.010050 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007144 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.010940 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005913 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.004599 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.006989 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.004953 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006144 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008587 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.011869 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004630 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005611 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005444 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004350 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.003882 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.003909 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005458 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.004873 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.003774 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.015313 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006091 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005124 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004211 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003535 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003794 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.011896 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.005518 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005767 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007187 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004210 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004006 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.003445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8758 %
Double Excitation Contribution (+/-): 0.1932 % / 0.9310 %
||T1||/||T2|| : 9.3783
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 | 18 | | 0.676466 |
| 7 2 | 1 1 | 10 | | -0.676466 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028772 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3941 %
Double Excitation Contribution (+/-): 0.2154 % / 6.3906 %
||T1||/||T2|| : 3.7600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.955321 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.145339 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.056043 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.145339 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.056043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.193281
Printed all double excitations greater than 0.051404
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -107.9957610332400719
Iter. 1: Coupled cluster CC3 energy : -108.0045895910431710
Iter. 2: Coupled cluster CC3 energy : -108.0047389624277372
Iter. 3: Coupled cluster CC3 energy : -108.0048821576344551
Iter. 4: Coupled cluster CC3 energy : -108.0048881108475456
Iter. 5: Coupled cluster CC3 energy : -108.0048857498970420
Iter. 6: Coupled cluster CC3 energy : -108.0048862034284980
Iter. 7: Coupled cluster CC3 energy : -108.0048862213169940
Iter. 8: Coupled cluster CC3 energy : -108.0048862173978677
CC3 energy converged to within 0.10D-07 is -108.004886217398
Final 2-norm of the CC vector function: 3.58045682D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9957610332
Total CC3 energy: -108.0048862174
+--------------------------------------------+
! 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: 13845
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= 0.819271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7280369863 19.8108941522
2 0.7452281753 20.2786902027
3 0.8173291555 22.2406576766
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.276849231138684
@@ 1 2 -107.259658042077660
@@ 1 3 -107.187557061885641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5419 %
Double Excitation Contribution : 5.4581 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.585576 |
| 1 1 | 2 3 | 28 | | 0.303339 |
| 5 5 | 1 2 | 68 | | 0.708132 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052339 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046895 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046895 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051529 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1484 %
Double Excitation Contribution : 4.8516 %
||T1||/||T2|| : 4.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.754845 |
| 5 5 | 1 2 | 68 | | 0.580623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056284 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9187 %
Double Excitation Contribution : 6.0813 %
||T1||/||T2|| : 3.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.902217 |
| 5 5 | 1 2 | 68 | | -0.294896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053089 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049320
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= 0.817329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.728035 19.810833
2 0.745226 20.278641
3 0.817328 22.240618
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.187558527098304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5418 %
Double Excitation Contribution : 5.4582 %
||T1||/||T2|| : 4.1619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.585603 |
| 1 1 | 2 3 | 28 | | 0.303335 |
| 5 5 | 1 2 | 68 | | 0.708112 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052338 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046894 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046894 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051531 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194465
Printed all double excitations greater than 0.046725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1484 %
Double Excitation Contribution : 4.8516 %
||T1||/||T2|| : 4.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.754838 |
| 5 5 | 1 2 | 68 | | 0.580631 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056283 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089536 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.195088
Printed all double excitations greater than 0.044053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9188 %
Double Excitation Contribution : 6.0812 %
||T1||/||T2|| : 3.9299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.902218 |
| 5 5 | 1 2 | 68 | | -0.294892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.088489 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.053090 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049613 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.063773 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.056621 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.063773 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.056621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193823
Printed all double excitations greater than 0.049320
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= 0.745226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.728042 19.811036
2 0.745221 20.278501
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.259664999813381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5669 %
Double Excitation Contribution : 5.4331 %
||T1||/||T2|| : 4.1720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.585405 |
| 1 1 | 2 3 | 28 | | 0.303370 |
| 5 5 | 1 2 | 68 | | 0.708428 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052186 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046739 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046739 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051343 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194491
Printed all double excitations greater than 0.046618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1677 %
Double Excitation Contribution : 4.8323 %
||T1||/||T2|| : 4.4378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.755597 |
| 5 5 | 1 2 | 68 | | 0.579909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.056122 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.089240 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.050772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043965
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.728046 19.811127
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.276840665296646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5724 %
Double Excitation Contribution : 5.4276 %
||T1||/||T2|| : 4.1742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.585436 |
| 1 1 | 2 3 | 28 | | 0.303381 |
| 5 5 | 1 2 | 68 | | 0.708436 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.052150 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.046704 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.046704 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.051306 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.051306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194497
Printed all double excitations greater than 0.046595
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
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= 0.807072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6427801618 17.4909379459
2 0.7140091254 19.4291766395
3 0.8053890638 21.9157512539
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.362106055576930
@@ 1 2 -107.290877092042933
@@ 1 3 -107.199497153587089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.2505 % / 0.5745 %
||T1||/||T2|| : 10.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.702882 |
| 1 1 | 2 3 | 28 | | 0.211644 |
| 5 5 | 1 2 | 68 | | 0.649804 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2482 %
Double Excitation Contribution (+/-): 0.4015 % / 1.3503 %
||T1||/||T2|| : 7.4889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.659022 |
| 1 1 | 2 3 | 28 | | -0.424393 |
| 5 5 | 1 2 | 68 | | -0.598012 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9776 %
Double Excitation Contribution (+/-): 0.4468 % / 1.5756 %
||T1||/||T2|| : 6.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.867840 |
| 5 5 | 1 2 | 68 | | -0.435504 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028442
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= 0.805389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642778 17.490893
2 0.714005 19.429069
3 0.805385 21.915632
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.199501518211946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.2505 % / 0.5745 %
||T1||/||T2|| : 10.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.702885 |
| 1 1 | 2 3 | 28 | | 0.211642 |
| 5 5 | 1 2 | 68 | | 0.649802 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2482 %
Double Excitation Contribution (+/-): 0.4015 % / 1.3503 %
||T1||/||T2|| : 7.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.659021 |
| 1 1 | 2 3 | 28 | | -0.424387 |
| 5 5 | 1 2 | 68 | | -0.598017 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039234 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027453 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9776 %
Double Excitation Contribution (+/-): 0.4468 % / 1.5756 %
||T1||/||T2|| : 6.9604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.867844 |
| 5 5 | 1 2 | 68 | | -0.435497 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.044208 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.031299 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.031299 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.029614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028442
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= 0.714005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642761 17.490426
2 0.713997 19.428848
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.290889169915431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.2490 % / 0.5725 %
||T1||/||T2|| : 10.9879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.702826 |
| 1 1 | 2 3 | 28 | | 0.211687 |
| 5 5 | 1 2 | 68 | | 0.649887 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2588 %
Double Excitation Contribution (+/-): 0.3990 % / 1.3422 %
||T1||/||T2|| : 7.5122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.659286 |
| 1 1 | 2 3 | 28 | | -0.424329 |
| 5 5 | 1 2 | 68 | | -0.597855 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.039026 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.027349 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.027349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026391
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642748 17.490060
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.362138318406039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.2480 % / 0.5712 %
||T1||/||T2|| : 11.0028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.702857 |
| 1 1 | 2 3 | 28 | | 0.211671 |
| 5 5 | 1 2 | 68 | | 0.649883 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.019678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.947293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6354018265 17.2901632288
2 0.7200791233 19.5943496859
3 0.9439303522 25.6856514812
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.369484390890548
@@ 2 2 -107.284807094091065
@@ 2 3 -107.060955865196050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7141 %
Double Excitation Contribution : 5.2859 %
||T1||/||T2|| : 4.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.958753 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4561 %
Double Excitation Contribution : 5.5439 %
||T1||/||T2|| : 4.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060390 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
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 | 22 | | 0.966550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
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= 0.943930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635401 17.290142
2 0.720077 19.594293
3 0.943930 25.685638
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.060956372265053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7141 %
Double Excitation Contribution : 5.2859 %
||T1||/||T2|| : 4.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.958753 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.090311 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061688 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.061435 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055383 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4561 %
Double Excitation Contribution : 5.5439 %
||T1||/||T2|| : 4.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.055497 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.058501 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055023 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.060391 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055498 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
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 | 22 | | 0.966549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.056522 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.059597 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.073393 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.056266 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.050712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
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= 0.720077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635425 17.290806
2 0.720078 19.594321
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.284808159009344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7743 %
Double Excitation Contribution : 5.2257 %
||T1||/||T2|| : 4.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.959093 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089544 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061449 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060838 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055136 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5357 %
Double Excitation Contribution : 5.4643 %
||T1||/||T2|| : 4.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.967019 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.054891 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.057994 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.054793 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.059825 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055249 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.047358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194459
Printed all double excitations greater than 0.046752
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635436 17.291081
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.369450675775212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7944 %
Double Excitation Contribution : 5.2056 %
||T1||/||T2|| : 4.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.959207 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.089289 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061366 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.060645 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.055053 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.933001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5477702404 14.9055864695
2 0.7041230117 19.1601618034
3 0.9303053054 25.3148950966
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.457115977026888
@@ 2 2 -107.300763205662335
@@ 2 3 -107.074580912041455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.953601 |
| 6 5 | 2 2 | 47 | | -0.257671 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
||T1||/||T2|| : 7.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.978870 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
||T1||/||T2|| : 7.8332
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 | 22 | | 0.969896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028605 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
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= 0.930305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547768 14.905516
2 0.704118 19.160015
3 0.930301 25.314780
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.074585156051015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.953601 |
| 6 5 | 2 2 | 47 | | -0.257671 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023287 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.029120 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026784 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
||T1||/||T2|| : 7.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.978870 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030550 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027281 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030309 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027610 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
||T1||/||T2|| : 7.8333
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 | 22 | | 0.969896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.025838 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.028606 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.029599 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028506 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
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= 0.704118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547775 14.905711
2 0.704099 19.159495
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.300787704124517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8616 %
||T1||/||T2|| : 9.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.953695 |
| 6 5 | 2 2 | 47 | | -0.257446 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023203 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028881 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026681 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4472 %
Double Excitation Contribution (+/-): 0.3334 % / 1.2195 %
||T1||/||T2|| : 7.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.978951 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.028014 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030291 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027174 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030038 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027495 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024923
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547788 14.906079
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.457097867919714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.1837 % / 0.8562 %
||T1||/||T2|| : 9.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.953761 |
| 6 5 | 2 2 | 47 | | -0.257315 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.023151 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.028728 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.026611 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.027597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020395
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
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= 0.947293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6354018265 17.2901632288
2 0.7200791233 19.5943496859
3 0.9439303522 25.6856514812
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.369484390890563
@@ 3 2 -107.284807094091065
@@ 3 3 -107.060955865196078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7141 %
Double Excitation Contribution : 5.2859 %
||T1||/||T2|| : 4.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.958753 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4561 %
Double Excitation Contribution : 5.5439 %
||T1||/||T2|| : 4.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060390 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
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 | 25 | | 0.966550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
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= 0.943930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635401 17.290142
2 0.720077 19.594293
3 0.943930 25.685638
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.060956372265068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7141 %
Double Excitation Contribution : 5.2859 %
||T1||/||T2|| : 4.2330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.958753 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.058084 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.061435 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055383 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.090311 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061688 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4561 %
Double Excitation Contribution : 5.5439 %
||T1||/||T2|| : 4.1277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.966610 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.055497 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.100848 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.060391 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055498 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.058501 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.055023 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.194377
Printed all double excitations greater than 0.047091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9260 %
Double Excitation Contribution : 5.0740 %
||T1||/||T2|| : 4.3253
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 | 25 | | 0.966549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.059597 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.056266 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.073393 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.056522 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053497 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.050712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194860
Printed all double excitations greater than 0.045051
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= 0.720077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635425 17.290806
2 0.720078 19.594321
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.284808159009344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7743 %
Double Excitation Contribution : 5.2257 %
||T1||/||T2|| : 4.2586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.959093 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057438 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060838 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055136 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089544 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061449 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5357 %
Double Excitation Contribution : 5.4643 %
||T1||/||T2|| : 4.1594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.967019 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.054891 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.099670 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.059825 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.055249 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.057994 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.054793 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.047358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.194459
Printed all double excitations greater than 0.046752
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.635436 17.291081
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.369450675775227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7944 %
Double Excitation Contribution : 5.2056 %
||T1||/||T2|| : 4.2673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.959207 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.057224 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.060645 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.055053 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.089289 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061366 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
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= 0.933001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5477702404 14.9055864695
2 0.7041230117 19.1601618034
3 0.9303053054 25.3148950966
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.457115977026902
@@ 3 2 -107.300763205662335
@@ 3 3 -107.074580912041469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953601 |
| 7 5 | 2 2 | 47 | | -0.257671 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
||T1||/||T2|| : 7.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.978870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
||T1||/||T2|| : 7.8332
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 | 25 | | 0.969896 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028605 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
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= 0.930305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547768 14.905516
2 0.704118 19.160015
3 0.930301 25.314780
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.074585156051029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9434 %
Double Excitation Contribution (+/-): 0.1864 % / 0.8702 %
||T1||/||T2|| : 9.6770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953601 |
| 7 5 | 2 2 | 47 | | -0.257671 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.022061 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.029120 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026784 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023287 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198941
Printed all double excitations greater than 0.020558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.3384 % / 1.2363 %
||T1||/||T2|| : 7.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.978870 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028314 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.030275 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030309 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027610 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030550 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027281 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3964 %
Double Excitation Contribution (+/-): 0.3973 % / 1.2063 %
||T1||/||T2|| : 7.8333
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 | 25 | | 0.969896 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028506 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.029599 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.025838 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.028606 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.033049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025327
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= 0.704118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547775 14.905711
2 0.704099 19.159495
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.300787704124517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.1847 % / 0.8616 %
||T1||/||T2|| : 9.7248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953695 |
| 7 5 | 2 2 | 47 | | -0.257446 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021805 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028881 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026681 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023203 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4472 %
Double Excitation Contribution (+/-): 0.3334 % / 1.2195 %
||T1||/||T2|| : 7.9623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.978951 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.028014 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.029917 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.030038 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.027495 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.030291 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.027174 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.198441
Printed all double excitations greater than 0.024923
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547788 14.906079
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.457097867919714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.1837 % / 0.8562 %
||T1||/||T2|| : 9.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.953761 |
| 7 5 | 2 2 | 47 | | -0.257315 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021658 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.028728 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.026611 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.023151 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.027597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020395
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.210202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9492765983 25.8311302370
2 0.9523792096 25.9155565856
3 1.1347334329 30.8776674175
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.055609619131459
@@ 4 2 -107.052507007811187
@@ 4 3 -106.870152784536927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2523 %
Double Excitation Contribution : 4.7477 %
||T1||/||T2|| : 4.4792
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 | 17 | | 0.688772 |
| 3 2 | 1 1 | 10 | | 0.688772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.046135 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049913 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047370 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.046135 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047370 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1466 %
Double Excitation Contribution : 4.8534 %
||T1||/||T2|| : 4.4276
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 | 17 | | 0.688417 |
| 3 2 | 1 1 | 10 | | -0.688417 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045445 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195086
Printed all double excitations greater than 0.044061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3690 %
Double Excitation Contribution : 93.6310 %
||T1||/||T2|| : 0.2608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.244004 |
| 8 5 | 1 2 | 27 | | -0.061572 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.643650 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195359 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195359 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.591156 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194297 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.050474
Printed all double excitations greater than 0.193526
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.134733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949317 25.832238
2 0.952418 25.916617
3 1.136560 30.927374
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.136560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949317 25.832242
2 0.952418 25.916622
3 1.136517 30.926199
Converged root to diff. 0.000043 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.868369268773066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2793 %
Double Excitation Contribution : 4.7207 %
||T1||/||T2|| : 4.4926
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 | 17 | | 0.688869 |
| 3 2 | 1 1 | 10 | | 0.688869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045923 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049756 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.047213 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045923 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.047213 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195222
Printed all double excitations greater than 0.043454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1753 %
Double Excitation Contribution : 4.8247 %
||T1||/||T2|| : 4.4415
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 | 17 | | 0.688521 |
| 3 2 | 1 1 | 10 | | -0.688521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.045238 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195116
Printed all double excitations greater than 0.043930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6016 %
Double Excitation Contribution : 93.3984 %
||T1||/||T2|| : 0.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.248701 |
| 8 5 | 1 2 | 27 | | -0.061595 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.642729 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.195654 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.195654 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.589712 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.194557 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.194557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.051387
Printed all double excitations greater than 0.193286
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= 0.952418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949419 25.834994
2 0.952514 25.919228
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.052372068043184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3386 %
Double Excitation Contribution : 4.6614 %
||T1||/||T2|| : 4.5225
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 | 17 | | 0.689082 |
| 3 2 | 1 1 | 10 | | 0.689082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043181
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2386 %
Double Excitation Contribution : 4.7614 %
||T1||/||T2|| : 4.4724
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 | 17 | | 0.688750 |
| 3 2 | 1 1 | 10 | | -0.688750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | -0.044793 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.044793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043641
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949419 25.834992
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.055467685690019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3386 %
Double Excitation Contribution : 4.6614 %
||T1||/||T2|| : 4.5225
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 | 17 | | 0.689082 |
| 3 2 | 1 1 | 10 | | 0.689082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.045467 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049419 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046873 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.045467 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046873 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043181
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.213769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9359070853 25.4673272838
2 0.9539908840 25.9594124770
3 1.2126107623 32.9968173491
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.068979132064086
@@ 4 2 -107.050895333409329
@@ 4 3 -106.792275455132184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.3082 % / 1.1074 %
||T1||/||T2|| : 8.3452
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 | 17 | | 0.699753 |
| 3 2 | 1 1 | 10 | | 0.699753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4502 %
Double Excitation Contribution (+/-): 0.3200 % / 1.2298 %
||T1||/||T2|| : 7.9703
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 | 17 | | 0.700288 |
| 3 2 | 1 1 | 10 | | -0.700288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 |
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.004980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2416 %
Double Excitation Contribution (+/-): 0.2894 % / 1.4691 %
||T1||/||T2|| : 7.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.985998 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026521
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.212611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.935905 25.467277
2 0.953989 25.959362
3 1.212609 32.996781
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.792276789497322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.3082 % / 1.1074 %
||T1||/||T2|| : 8.3452
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 | 17 | | 0.699753 |
| 3 2 | 1 1 | 10 | | 0.699753 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004985 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004985 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007684 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006204 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005739 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004998 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005331 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009523 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006187 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006562 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005996 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009996 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005137 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009864 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016823 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011954 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005331 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009523 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006562 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006187 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006204 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005739 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007684 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004998 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006898 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008502 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006898 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011630 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015408 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006438 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007281 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005996 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009996 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016823 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005137 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009864 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011954 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011630 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015408 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007281 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006438 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013664 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023786 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012989 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013859 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005959 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005821 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007085 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008931 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020561 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006265 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.016092 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.022058 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008192 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011677 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005158 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004967 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005351 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005945 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006711 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004783 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007057 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018412 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007707 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005608 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006759 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008558 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007650 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004967 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005351 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005945 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006711 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004783 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013664 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023786 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012989 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013859 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005959 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005821 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007085 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008931 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018412 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007650 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020561 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.016092 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022058 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008192 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011677 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005158 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007707 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005608 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006759 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006265 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007057 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008558 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004769 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004859 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017613 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012988 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004769 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004859 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017613 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012988 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006988 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006988 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005354 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005056 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005597 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005354 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.005056 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005354 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005597 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4502 %
Double Excitation Contribution (+/-): 0.3200 % / 1.2298 %
||T1||/||T2|| : 7.9703
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 | 17 | | 0.700288 |
| 3 2 | 1 1 | 10 | | -0.700288 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008640 |
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005144 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005951 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005144 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005384 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005384 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007895 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006537 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.006005 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005134 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007895 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005134 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006761 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010959 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005378 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010314 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018566 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012843 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007895 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005134 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006537 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.006005 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007895 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005134 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005556 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005046 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012577 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016498 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006949 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007492 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006761 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010959 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018566 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005378 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010314 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012843 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012577 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016498 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007492 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006949 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006065 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013424 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023957 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012839 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013861 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006065 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005912 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007014 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008862 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006065 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023618 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006388 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015953 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.022157 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008091 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011656 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005250 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005936 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005288 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005450 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005936 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006815 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007238 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020127 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007812 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005548 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006687 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005936 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009755 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007504 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005288 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005450 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005936 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006815 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013424 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023957 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012839 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013861 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006065 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005912 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007014 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008862 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020127 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007504 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023618 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015953 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.022157 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008091 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011656 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005250 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007812 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005548 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006687 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006388 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007238 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009755 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005250 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005250 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.005012 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.018019 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013510 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.005012 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.018019 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013510 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007303 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007303 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006208 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005024 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005884 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006929 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.005024 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006208 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005884 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198444
Printed all double excitations greater than 0.004980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2416 %
Double Excitation Contribution (+/-): 0.2894 % / 1.4691 %
||T1||/||T2|| : 7.4746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.985998 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.032279 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.032279 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.030519 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.027220 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028997 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.030519 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.027220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026521
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= 0.953989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.936001 25.469870
2 0.954131 25.963228
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= 0.954131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.936001 25.469875
2 0.954131 25.963233
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.050754947275621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6131 %
Double Excitation Contribution (+/-): 0.3013 % / 1.0856 %
||T1||/||T2|| : 8.4322
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 | 17 | | 0.699851 |
| 3 2 | 1 1 | 10 | | 0.699851 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007650 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006088 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005658 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005307 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009484 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006537 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005943 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009953 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009838 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016509 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011828 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005307 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009484 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006537 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006088 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005658 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007650 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006856 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008444 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006856 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011401 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015181 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006381 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007158 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005943 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009953 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016509 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009838 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011828 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011401 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015181 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007158 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006381 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013430 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023441 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012761 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013650 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005926 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005795 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020316 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006251 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015804 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021747 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008110 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011596 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005137 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005293 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005924 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006693 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004774 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007050 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018190 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007680 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005602 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008541 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007641 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005293 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005924 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006693 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004774 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013430 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023441 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012761 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013650 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005926 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005795 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018190 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007641 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020316 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015804 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021747 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008110 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011596 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005137 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007680 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005602 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006251 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007050 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008541 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004748 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004851 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017280 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012842 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004748 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004851 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017280 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012842 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006971 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006971 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005317 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004995 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005560 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005336 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004995 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005317 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005560 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.004711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.3127 % / 1.2046 %
||T1||/||T2|| : 8.0565
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 | 17 | | 0.700403 |
| 3 2 | 1 1 | 10 | | -0.700403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008613 |
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | 0.005084 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | 0.005881 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | 0.005084 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005366 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005366 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007863 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006412 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.005920 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | 0.005133 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007863 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | -0.005133 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006708 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.010913 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | 0.005358 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.010287 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.018210 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.012701 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007863 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005133 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006412 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005920 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007863 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.005133 |
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.005496 |
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | 0.005024 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.012347 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.016239 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006888 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007364 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006708 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010913 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018210 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005358 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.010287 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.012701 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.012347 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016239 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.007364 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.006888 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.006027 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.013174 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.023600 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012599 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.013640 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.006027 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005884 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.007004 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.008847 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.006027 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.023355 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.006372 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.015650 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.021835 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.008005 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011575 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.005228 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005913 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005286 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005394 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005913 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006798 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | -0.007228 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.019889 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.007784 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005541 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006684 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005913 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.009733 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.007494 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.005286 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005394 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005913 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006798 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013174 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023600 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012599 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013640 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.006027 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005884 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007004 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008847 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.019889 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007494 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.023355 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015650 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021835 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008005 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011575 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005228 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007784 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005541 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006684 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006372 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007228 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.009733 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005228 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005228 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.004982 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017640 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.013335 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004982 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.017640 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.013335 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.007281 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.007281 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.006167 |
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004972 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.005845 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.006906 |
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | -0.004972 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.006167 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005845 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.006906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.004927
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.936001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.936007 25.470048
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.068879139346279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6146 %
Double Excitation Contribution (+/-): 0.3009 % / 1.0844 %
||T1||/||T2|| : 8.4370
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 | 17 | | 0.699857 |
| 3 2 | 1 1 | 10 | | 0.699857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004972 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.004972 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007647 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006082 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005653 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004996 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005305 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009481 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.006184 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006534 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005939 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.009948 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005121 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.009836 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.016498 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011825 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005305 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009481 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006534 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.006184 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.006082 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.005653 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007647 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004996 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | 0.006852 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | 0.008438 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.006852 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.011392 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.015172 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | 0.006380 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.007152 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005939 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.009948 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.016498 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.005121 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.009836 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.011825 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.011392 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.015172 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.007152 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006380 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.013418 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.023423 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.012748 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.013639 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005924 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | 0.005792 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007076 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008916 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020297 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006250 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.015791 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.021732 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.008103 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.011589 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.005135 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.004962 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.005286 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005922 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006690 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.004773 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007049 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018173 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007679 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.005601 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.006755 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.008540 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007640 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | -0.004962 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.005286 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005922 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006690 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.004773 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.013418 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.023423 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.012748 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.013639 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005924 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005792 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007076 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008916 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018173 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.007640 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.020297 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.015791 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.021732 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.008103 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011589 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.005135 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.007679 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005601 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006755 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.006250 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.007049 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008540 |
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.004747 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004850 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.017266 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.012837 |
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | -0.004747 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004850 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.017266 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.012837 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006972 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006972 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.005313 |
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004993 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.005557 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005335 |
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | -0.004993 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.005313 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.005557 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.198610
Printed all double excitations greater than 0.004708
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
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= 0.804830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6968756471 18.9629509800
2 0.7291161022 19.8402583913
3 0.8035330842 21.8652474791
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.308010570291543
@@ 5 2 -107.275770115172591
@@ 5 3 -107.201353133214539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6925 %
Double Excitation Contribution : 5.3075 %
||T1||/||T2|| : 4.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.890545 |
| 5 1 | 1 3 | 29 | | 0.310824 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049271 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1124 %
Double Excitation Contribution : 5.8876 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.298572 |
| 1 5 | 2 2 | 73 | | 0.475957 |
| 5 1 | 1 3 | 29 | | 0.788039 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8689 %
Double Excitation Contribution : 6.1311 %
||T1||/||T2|| : 3.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.843213 |
| 5 1 | 1 3 | 29 | | -0.436628 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053013 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053013 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049522
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= 0.803533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696876 18.962949
2 0.729115 19.840241
3 0.803532 21.865229
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.201353827210639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6925 %
Double Excitation Contribution : 5.3075 %
||T1||/||T2|| : 4.2239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.890545 |
| 5 1 | 1 3 | 29 | | 0.310822 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049270 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046315 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046315 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054988 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109772 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046520 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194620
Printed all double excitations greater than 0.046076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1124 %
Double Excitation Contribution : 5.8876 %
||T1||/||T2|| : 3.9981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.298568 |
| 1 5 | 2 2 | 73 | | 0.475956 |
| 5 1 | 1 3 | 29 | | 0.788041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057815 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.063024 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088595 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.048529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8689 %
Double Excitation Contribution : 6.1311 %
||T1||/||T2|| : 3.9128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.843214 |
| 5 1 | 1 3 | 29 | | -0.436627 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.062061 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.053014 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.062061 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.053014 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.095507 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.057529 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.056852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049522
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= 0.729115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696896 18.963513
2 0.729127 19.840558
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.275759108689243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7135 %
Double Excitation Contribution : 5.2865 %
||T1||/||T2|| : 4.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.890649 |
| 5 1 | 1 3 | 29 | | 0.310902 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049198 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046248 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046248 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054909 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109425 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046392 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194642
Printed all double excitations greater than 0.045985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1388 %
Double Excitation Contribution : 5.8612 %
||T1||/||T2|| : 4.0077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.298605 |
| 1 5 | 2 2 | 73 | | 0.475979 |
| 5 1 | 1 3 | 29 | | 0.788181 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.057610 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.062883 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.088342 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194050
Printed all double excitations greater than 0.048420
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.696896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.696905 18.963759
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.307980888890043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7226 %
Double Excitation Contribution : 5.2774 %
||T1||/||T2|| : 4.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.890706 |
| 5 1 | 1 3 | 29 | | 0.310913 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049161 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.046221 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.046221 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054871 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.109283 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.046329 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.046329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.194651
Printed all double excitations greater than 0.045945
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
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= 0.773468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6384780326 17.3738710550
2 0.7137948881 19.4233469464
3 0.7729328893 21.0325738199
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -107.366408184785016
@@ 5 2 -107.291091329326065
@@ 5 3 -107.231953328073459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1784 %
Double Excitation Contribution (+/-): 0.1649 % / 0.6567 %
||T1||/||T2|| : 10.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.810753 |
| 5 1 | 1 3 | 29 | | 0.513460 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4409 %
Double Excitation Contribution (+/-): 0.2931 % / 1.2661 %
||T1||/||T2|| : 7.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.527053 |
| 1 5 | 2 2 | 73 | | 0.549498 |
| 5 1 | 1 3 | 29 | | 0.630486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.2249 % / 0.6246 %
||T1||/||T2|| : 10.8032
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 | 43 | | -0.657752 |
| 6 2 | 2 1 | 44 | | 0.236490 |
| 7 3 | 1 1 | 51 | | -0.657752 |
| 7 3 | 2 1 | 52 | | 0.236490 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 |
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 |
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 |
| 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 |
| 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.003687
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= 0.772933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638478 17.373858
2 0.713794 19.423318
3 0.772933 21.032564
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -107.231953702235785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1784 %
Double Excitation Contribution (+/-): 0.1649 % / 0.6567 %
||T1||/||T2|| : 10.9873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.810753 |
| 5 1 | 1 3 | 29 | | 0.513460 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009734 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005338 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011536 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004497 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006374 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005141 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006905 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005402 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011536 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004497 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004236 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010270 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003642 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009253 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008079 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006995 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005641 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006520 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009824 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017643 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009528 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017820 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005641 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006520 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009528 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017820 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009824 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017643 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006995 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013887 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004587 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008258 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013390 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009779 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004876 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006283 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009308 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005266 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006921 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004574 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008804 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003898 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007625 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013887 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004587 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006288 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008111 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004000 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004674 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012741 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009927 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011726 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004109 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008759 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007502 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011768 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007077 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007900 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009937 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005532 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005214 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006337 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005417 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004222 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006337 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004000 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004674 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012741 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009927 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011726 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004109 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008759 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007502 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011768 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007077 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007900 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006337 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009937 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005532 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005214 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006337 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005417 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004222 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005214 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.003626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4409 %
Double Excitation Contribution (+/-): 0.2931 % / 1.2661 %
||T1||/||T2|| : 7.9459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.527052 |
| 1 5 | 2 2 | 73 | | 0.549498 |
| 5 1 | 1 3 | 29 | | 0.630487 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030254 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1505 %
Double Excitation Contribution (+/-): 0.2249 % / 0.6246 %
||T1||/||T2|| : 10.8032
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 | 43 | | -0.657752 |
| 6 2 | 2 1 | 44 | | 0.236490 |
| 7 3 | 1 1 | 51 | | -0.657752 |
| 7 3 | 2 1 | 52 | | 0.236490 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.012217 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.005752 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.013384 |
| 5 2 1 2 | 13 3 2 1 | 27 42 | (-) 3471 | 0.005840 |
| 5 2 1 2 | 1 3 3 1 | 29 42 | (-) 3473 | -0.006846 |
| 5 2 1 2 | 2 3 3 1 | 30 42 | (-) 3474 | -0.004111 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003818 |
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.004512 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004500 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.005095 |
| 1 2 5 2 | 1 2 1 1 | 59 41 | (-) 3419 | 0.003858 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.008418 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.012051 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.009059 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.011775 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.005061 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.007199 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (+) 3433 | 0.005092 |
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | -0.005888 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.015642 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.006505 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.004968 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004863 |
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.004512 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.004500 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | -0.005095 |
| 5 3 1 3 | 7 3 3 1 | 35 49 | (-) 4067 | 0.003858 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.013384 |
| 5 3 1 3 | 3 4 1 1 | 3 50 | (-) 4119 | 0.005840 |
| 5 3 1 3 | 5 4 1 1 | 5 50 | (-) 4121 | -0.006846 |
| 5 3 1 3 | 6 4 1 1 | 6 50 | (-) 4122 | -0.004111 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004968 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004863 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.008418 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.012051 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.009059 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.011775 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.005061 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | -0.007199 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (+) 4081 | 0.005092 |
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.005888 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.012751 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | -0.012217 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004627 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.007690 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003708 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | -0.005752 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.015642 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.006505 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003818 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009819 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.005354 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.009819 |
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.005354 |
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.004636 |
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | -0.004636 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | 0.008457 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.005901 |
| 6 2 1 1 | 1 4 1 3 | 1 18 | (-) 7740 | -0.004843 |
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.004736 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.006024 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.007742 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004262 |
| 2 2 5 1 | 6 1 2 2 | 54 8 | (-) 7243 | 0.003771 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003906 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008457 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.004841 |
| 2 2 5 1 | 4 3 1 3 | 45 17 | (-) 7729 | 0.004843 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.009182 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007343 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006575 |
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003789 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008824 |
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.005343 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (+) 8281 | -0.006157 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.006354 |
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.004024 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | -0.006547 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005225 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | -0.008824 |
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | 0.005343 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.009819 |
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | -0.005354 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009819 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | -0.005354 |
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | -0.004636 |
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | -0.004636 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | -0.005901 |
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | 0.004736 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.006024 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.007742 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.004262 |
| 3 3 5 1 | 6 1 2 2 | 54 8 | (-) 10158 | 0.003771 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | 0.008457 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003906 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.008457 |
| 3 3 5 1 | 2 3 1 3 | 43 17 | (-) 10642 | -0.004843 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.004841 |
| 3 3 5 1 | 7 3 1 3 | 48 17 | (-) 10647 | -0.004843 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | -0.008824 |
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | 0.005343 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | -0.006547 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (+) 11355 | -0.006157 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.006354 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.009182 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007343 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006575 |
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003789 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008824 |
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | -0.005343 |
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004024 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005225 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004500 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004500 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.012751 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.007690 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003708 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.004627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199149
Printed all double excitations greater than 0.003687
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= 0.713794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638469 17.373627
2 0.713781 19.422967
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -107.291105291903321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1804 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6552 %
||T1||/||T2|| : 11.0002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.810707 |
| 5 1 | 1 3 | 29 | | 0.513545 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009712 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005323 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008018 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011513 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004496 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006361 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005133 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006901 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005400 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011513 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004496 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004235 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010249 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003632 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009243 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008077 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005160 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006996 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005637 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006517 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009806 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017612 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009519 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017804 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004641 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005637 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005160 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006517 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009519 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017804 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004641 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009806 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017612 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006996 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013863 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004586 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008231 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013369 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009774 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004872 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006281 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009299 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005261 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006918 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004571 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008785 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003896 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007624 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013863 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004586 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006269 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008099 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003997 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004668 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012723 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009919 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011700 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004108 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008750 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007499 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011748 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007071 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007886 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009918 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005525 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005207 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006330 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005414 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004220 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006330 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003997 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004668 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012723 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009919 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011700 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004108 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008750 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007499 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011748 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007071 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007886 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006330 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009918 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005525 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005207 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006330 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005414 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004220 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005207 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.003621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4464 %
Double Excitation Contribution (+/-): 0.2919 % / 1.2617 %
||T1||/||T2|| : 7.9602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.527197 |
| 1 5 | 2 2 | 73 | | 0.549445 |
| 5 1 | 1 3 | 29 | | 0.630457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.030162 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.030581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024929
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.638469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.638464 17.373495
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -107.366422007758814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6531 %
||T1||/||T2|| : 11.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.810726 |
| 5 1 | 1 3 | 29 | | 0.513558 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.009670 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.005299 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.008016 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.011478 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004494 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | 0.006347 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.005124 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | -0.006898 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005398 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.011478 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004494 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | -0.004233 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.010213 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | 0.003619 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | -0.009226 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | 0.008075 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005155 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.006992 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005632 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006513 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.009780 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.017570 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.009509 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017784 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.004642 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005632 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005155 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006513 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.009509 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017784 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.004642 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.009780 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.017570 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.006992 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013831 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004585 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.008196 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | -0.013344 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | 0.009770 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004859 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006280 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | 0.009291 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.005256 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.006916 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004568 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.008754 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | -0.003892 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007623 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013831 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004585 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.006245 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008075 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.003995 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004661 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.012695 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009906 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.011661 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.004106 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008733 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.007492 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011719 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007063 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.007867 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.009890 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.005514 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | -0.005199 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | 0.006322 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005410 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004219 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006322 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.003995 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004661 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.012695 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009906 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.011661 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.004106 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008733 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.007492 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011719 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007063 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.007867 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006322 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.009890 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.005514 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | 0.005199 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | -0.006322 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005410 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004219 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005199 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.003615
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.995673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6157390593 16.7551121152
2 0.7012291362 19.0814154443
3 0.9917257708 26.9862309788
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.389147158114156
@@ 6 2 -107.303657081198736
@@ 6 3 -107.013160446646026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5572 %
Double Excitation Contribution : 5.4428 %
||T1||/||T2|| : 4.1681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.935789 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.955600 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1069 %
Double Excitation Contribution : 5.8931 %
||T1||/||T2|| : 3.9961
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 | 25 | | 0.958729 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048552
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= 0.991726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615737 16.755057
2 0.701228 19.081377
3 0.991725 26.986218
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.013160905306279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5572 %
Double Excitation Contribution : 5.4428 %
||T1||/||T2|| : 4.1681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.935789 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.085368 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056579 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059488 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.052055 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.955601 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052587 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.053288 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.057091 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.058284 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.070974 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.052191 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1069 %
Double Excitation Contribution : 5.8931 %
||T1||/||T2|| : 3.9961
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 | 25 | | 0.958729 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065050 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.056050 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.091997 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.056585 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.059133 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.065517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048552
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= 0.701228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615736 16.755037
2 0.701240 19.081714
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.303646114376988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.936186 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084459 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055909 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059185 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051770 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0893 %
Double Excitation Contribution : 4.9107 %
||T1||/||T2|| : 4.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.956037 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.052302 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.052980 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056442 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.057570 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.069963 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051621 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | 0.045704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044320
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615740 16.755141
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.389146088065388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6626 %
Double Excitation Contribution : 5.3374 %
||T1||/||T2|| : 4.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.936297 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.084239 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.055744 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.059112 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.051697 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.055674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.985869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5665975658 15.4179040551
2 0.6940224112 18.8853104827
3 0.9825908542 26.7376572557
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -107.438288651609952
@@ 6 2 -107.310863806154387
@@ 6 3 -107.022295363164758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8108 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
||T1||/||T2|| : 9.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.949236 |
| 6 1 | 2 3 | 18 | | -0.261066 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
||T1||/||T2|| : 8.4561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.981303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
||T1||/||T2|| : 7.4460
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 | 25 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
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= 0.982591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566593 15.417783
2 0.694017 18.885171
3 0.982585 26.737491
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -107.022301455220187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8108 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
||T1||/||T2|| : 9.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.949236 |
| 6 1 | 2 3 | 18 | | -0.261066 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.030237 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023352 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027428 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
||T1||/||T2|| : 8.4561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.981303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026845 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.027064 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029754 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029474 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
||T1||/||T2|| : 7.4460
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 | 25 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.033356 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028123 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.034931 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.036530 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.030673 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.033824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
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= 0.694017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566597 15.417900
2 0.693998 18.884646
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -107.310888224865579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.2349 % / 0.9373 %
||T1||/||T2|| : 9.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.949362 |
| 6 1 | 2 3 | 18 | | -0.260833 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029913 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023245 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027289 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6429 %
Double Excitation Contribution (+/-): 0.2141 % / 1.1430 %
||T1||/||T2|| : 8.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.981351 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.026707 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.026914 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.029429 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.029128 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023299
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566603 15.418048
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -107.438283346716304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8342 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9322 %
||T1||/||T2|| : 9.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.949418 |
| 6 1 | 2 3 | 18 | | -0.260755 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.029794 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.023203 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.027236 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
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= 0.995673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6157390593 16.7551121152
2 0.7012291362 19.0814154443
3 0.9917257708 26.9862309788
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.389147158114156
@@ 7 2 -107.303657081198736
@@ 7 3 -107.013160446646026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5572 %
Double Excitation Contribution : 5.4428 %
||T1||/||T2|| : 4.1681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.935789 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.955600 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1069 %
Double Excitation Contribution : 5.8931 %
||T1||/||T2|| : 3.9961
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 | 28 | | 0.958729 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048552
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= 0.991726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615737 16.755057
2 0.701228 19.081377
3 0.991725 26.986218
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.013160905306307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5572 %
Double Excitation Contribution : 5.4428 %
||T1||/||T2|| : 4.1681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.935789 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056579 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.085368 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.052055 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059488 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.066067 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.056838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0051 %
Double Excitation Contribution : 4.9949 %
||T1||/||T2|| : 4.3612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.955601 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.053288 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052587 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.058284 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.057091 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.069132 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.070974 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.052191 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1069 %
Double Excitation Contribution : 5.8931 %
||T1||/||T2|| : 3.9961
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 | 28 | | 0.958729 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058184 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.056585 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.059133 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.065517 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.056050 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065050 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.091997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194017
Printed all double excitations greater than 0.048552
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= 0.701228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615736 16.755037
2 0.701240 19.081714
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.303646114376988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.936186 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055909 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084459 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051770 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059185 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065392 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0893 %
Double Excitation Contribution : 4.9107 %
||T1||/||T2|| : 4.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.956037 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.052980 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.052302 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.057570 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056442 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.068265 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.069963 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051621 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | 0.045704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195027
Printed all double excitations greater than 0.044320
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.615736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.615740 16.755141
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.389146088065388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6626 %
Double Excitation Contribution : 5.3374 %
||T1||/||T2|| : 4.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.936297 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.055744 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.084239 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.051697 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.059112 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.065220 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.055674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
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= 0.985869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5665975658 15.4179040551
2 0.6940224112 18.8853104827
3 0.9825908542 26.7376572557
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -107.438288651609952
@@ 7 2 -107.310863806154387
@@ 7 3 -107.022295363164787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8108 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
||T1||/||T2|| : 9.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.949236 |
| 7 1 | 2 3 | 18 | | -0.261066 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
||T1||/||T2|| : 8.4561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.981303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
||T1||/||T2|| : 7.4460
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 | 28 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
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= 0.982591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566593 15.417783
2 0.694017 18.885171
3 0.982585 26.737491
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -107.022301455220202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8108 %
Double Excitation Contribution (+/-): 0.2383 % / 0.9510 %
||T1||/||T2|| : 9.1153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.949236 |
| 7 1 | 2 3 | 18 | | -0.261066 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.030237 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027428 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023352 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026732 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6208 %
Double Excitation Contribution (+/-): 0.2174 % / 1.1618 %
||T1||/||T2|| : 8.4561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.981303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.027064 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026845 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029474 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029754 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198616
Printed all double excitations greater than 0.023488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2283 %
Double Excitation Contribution (+/-): 0.3945 % / 1.3772 %
||T1||/||T2|| : 7.4460
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 | 28 | | 0.962109 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.036530 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.030673 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.033824 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028123 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.033356 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.034931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.198220
Printed all double excitations greater than 0.026621
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= 0.694017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566597 15.417900
2 0.693998 18.884646
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -107.310888224865579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.2349 % / 0.9373 %
||T1||/||T2|| : 9.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.949362 |
| 7 1 | 2 3 | 18 | | -0.260833 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029913 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027289 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023245 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026446 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.021654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6429 %
Double Excitation Contribution (+/-): 0.2141 % / 1.1430 %
||T1||/||T2|| : 8.5256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.981351 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.026914 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.026707 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.029128 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.029429 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023299
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.566597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.566603 15.418048
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -107.438283346716304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8342 %
Double Excitation Contribution (+/-): 0.2336 % / 0.9322 %
||T1||/||T2|| : 9.2075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.949418 |
| 7 1 | 2 3 | 18 | | -0.260755 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.029794 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.027236 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.023203 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.026347 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.025306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021595
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.215551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8321485711 22.6439144869
2 0.8338874704 22.6912323461
3 1.2132366573 33.0138488186
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.172737646337026
@@ 8 2 -107.170998746954396
@@ 8 3 -106.791649560125890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7399 %
Double Excitation Contribution : 3.2601 %
||T1||/||T2|| : 5.4474
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 | 18 | | -0.669978 |
| 7 2 | 1 1 | 10 | | 0.669978 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3803 %
Double Excitation Contribution : 4.6197 %
||T1||/||T2|| : 4.5438
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 | 18 | | 0.669278 |
| 7 2 | 1 1 | 10 | | 0.669278 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5593 %
Double Excitation Contribution : 8.4407 %
||T1||/||T2|| : 3.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.951862 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075714 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075714 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058106
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.213237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832148 22.643899
2 0.833888 22.691255
3 1.213240 33.013928
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.791646632524831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7399 %
Double Excitation Contribution : 3.2601 %
||T1||/||T2|| : 5.4474
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 | 18 | | -0.669978 |
| 7 2 | 1 1 | 10 | | 0.669978 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.037439 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.037439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3803 %
Double Excitation Contribution : 4.6197 %
||T1||/||T2|| : 4.5438
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 | 18 | | 0.669278 |
| 7 2 | 1 1 | 10 | | 0.669278 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068723 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5593 %
Double Excitation Contribution : 8.4407 %
||T1||/||T2|| : 3.2935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.951862 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.059191 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.075715 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.095303 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.075715 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.095303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.191373
Printed all double excitations greater than 0.058106
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= 0.833888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832269 22.647189
2 0.834195 22.699606
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= 0.834195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832269 22.647190
2 0.834195 22.699603
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.170691145630954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7994 %
Double Excitation Contribution : 3.2006 %
||T1||/||T2|| : 5.4994
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 | 18 | | -0.670216 |
| 7 2 | 1 1 | 10 | | 0.670216 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.6996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4992 %
Double Excitation Contribution : 4.5008 %
||T1||/||T2|| : 4.6063
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 | 18 | | 0.669731 |
| 7 2 | 1 1 | 10 | | 0.669731 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066933 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195447
Printed all double excitations greater than 0.042430
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.832269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.832269 22.647186
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.172617410579079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7994 %
Double Excitation Contribution : 3.2006 %
||T1||/||T2|| : 5.4994
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 | 18 | | -0.670216 |
| 7 2 | 1 1 | 10 | | 0.670216 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036795 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.036795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196773
Printed all double excitations greater than 0.035781
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.184514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8040125840 21.8782953316
2 0.8276159035 22.5205743293
3 1.1269288195 30.6652930846
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -107.200873633445923
@@ 8 2 -107.177270313864582
@@ 8 3 -106.877957397901639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1033 %
Double Excitation Contribution (+/-): 0.2002 % / 0.6965 %
||T1||/||T2|| : 10.5126
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 | 18 | | 0.667505 |
| 6 3 | 2 1 | 19 | | -0.214007 |
| 7 2 | 1 1 | 10 | | 0.667505 |
| 7 2 | 2 1 | 11 | | -0.214007 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005060 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004499 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004632 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004073 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004499 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010417 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004632 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005926 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004012 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005060 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004073 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009957 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006571 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005200 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004387 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007220 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005954 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006123 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008367 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003885 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004392 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003805 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008262 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004039 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010408 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006021 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005267 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004476 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003948 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006351 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006326 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005508 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008553 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004745 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006571 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005200 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009957 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004387 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008262 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007220 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004039 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005954 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006123 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008367 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003885 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004392 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003805 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004476 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006351 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006326 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008553 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004745 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010408 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006021 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005267 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003948 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005508 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004210 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005879 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005208 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004027 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014243 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004892 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005760 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009916 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011989 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009022 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013371 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006430 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005065 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007624 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005225 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006434 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004614 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017865 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014247 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006261 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006127 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007620 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004566 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006429 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005386 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004425 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004530 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006403 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009916 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011989 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009022 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013371 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006430 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005065 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007624 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005225 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006434 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010417 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014243 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004892 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005926 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005760 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004566 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004210 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005879 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005208 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004027 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017865 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006429 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005386 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004614 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004012 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014247 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006261 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006127 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007620 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004425 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004530 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5638 %
Double Excitation Contribution (+/-): 0.2449 % / 1.1913 %
||T1||/||T2|| : 8.2841
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 | 18 | | 0.675442 |
| 7 2 | 1 1 | 10 | | -0.675442 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036130 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.0678 %
Double Excitation Contribution (+/-): 0.8756 % / 68.0566 %
||T1||/||T2|| : 0.6713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.548356 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.525436 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.171033 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.525436 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.171033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.111477
Printed all double excitations greater than 0.166051
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.126929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804014 21.878344
2 0.827668 22.521991
3 1.128246 30.701125
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.128246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804016 21.878381
2 0.827669 22.522019
3 1.128224 30.700542
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.876662026040606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1060 %
Double Excitation Contribution (+/-): 0.1994 % / 0.6945 %
||T1||/||T2|| : 10.5289
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 | 18 | | 0.667528 |
| 6 3 | 2 1 | 19 | | -0.213961 |
| 7 2 | 1 1 | 10 | | 0.667528 |
| 7 2 | 2 1 | 11 | | -0.213961 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005057 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004493 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004627 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004072 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004493 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010381 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004627 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005922 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004010 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005057 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004072 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009947 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005561 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006563 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005199 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004386 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007206 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005945 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006114 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008362 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003883 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004385 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003796 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008254 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004038 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010372 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.006010 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005263 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004473 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003943 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006346 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006321 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005506 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008545 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004744 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006563 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005199 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009947 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005561 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004386 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008254 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007206 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004038 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005945 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006114 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008362 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003883 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004385 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003796 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004473 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006346 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006321 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008545 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004744 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010372 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.006010 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005263 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003943 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005506 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004205 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005874 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005202 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004023 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014200 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004888 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005757 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004394 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009877 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011952 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008989 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013331 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006424 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005058 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007616 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005223 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006432 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004602 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017819 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014205 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006248 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006123 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007616 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004551 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006424 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005384 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004423 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004517 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006388 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009877 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011952 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008989 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013331 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006424 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005058 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007616 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005223 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006432 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010381 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014200 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004888 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005922 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005757 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004394 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004551 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004205 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005874 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005202 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004023 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017819 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006424 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005384 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004602 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004010 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014205 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006248 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006123 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007616 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004423 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004517 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.003782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5704 %
Double Excitation Contribution (+/-): 0.2438 % / 1.1859 %
||T1||/||T2|| : 8.3034
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 | 18 | | 0.675470 |
| 7 2 | 1 1 | 10 | | -0.675470 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035965 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9107 %
Double Excitation Contribution (+/-): 0.8663 % / 67.2230 %
||T1||/||T2|| : 0.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.556016 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.521874 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.170363 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.521874 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.170363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.112979
Printed all double excitations greater than 0.165032
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= 0.827669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804043 21.879131
2 0.827934 22.529220
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= 0.827934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804043 21.879136
2 0.827934 22.529225
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -107.176952424658225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1201 %
Double Excitation Contribution (+/-): 0.1954 % / 0.6845 %
||T1||/||T2|| : 10.6138
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 | 18 | | 0.667593 |
| 6 3 | 2 1 | 19 | | -0.213902 |
| 7 2 | 1 1 | 10 | | 0.667593 |
| 7 2 | 2 1 | 11 | | -0.213902 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005047 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004473 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004611 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004068 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004473 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010206 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004611 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005917 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004000 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005047 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004068 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009907 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006534 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007140 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005868 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006062 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008330 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003867 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004372 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008208 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010146 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005936 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004462 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003918 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006325 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006292 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005488 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008509 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006534 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009907 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008208 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007140 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005868 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006062 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008330 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003867 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004372 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004462 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006325 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006292 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008509 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010146 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005936 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003918 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005488 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004189 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005851 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005189 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004014 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013986 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004875 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005752 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009649 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011732 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008794 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013091 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006384 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005032 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007579 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005217 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006426 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004571 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003756 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017587 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013948 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006187 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006100 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007591 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004503 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006406 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005380 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004420 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004476 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006342 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009649 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011732 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008794 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013091 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006384 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005032 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007579 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005217 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006426 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010206 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013986 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004875 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005917 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005752 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004503 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004189 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005851 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005189 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004014 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017587 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006406 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005380 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004571 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003756 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004000 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013948 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006187 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006100 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007591 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004420 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004476 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.003752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6005 %
Double Excitation Contribution (+/-): 0.2388 % / 1.1608 %
||T1||/||T2|| : 8.3936
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 | 18 | | 0.675602 |
| 7 2 | 1 1 | 10 | | -0.675602 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035208 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023660
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.804043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.804048 21.879257
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -107.200838304073017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1210 %
Double Excitation Contribution (+/-): 0.1951 % / 0.6839 %
||T1||/||T2|| : 10.6192
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 | 18 | | 0.667597 |
| 6 3 | 2 1 | 19 | | -0.213897 |
| 7 2 | 1 1 | 10 | | 0.667597 |
| 7 2 | 2 1 | 11 | | -0.213897 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.005046 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004470 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004609 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.004067 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004470 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010195 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004609 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.005915 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003999 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.005046 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.004067 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009903 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005558 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.006531 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005197 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004377 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007137 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005865 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006059 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008328 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003866 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004370 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008206 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | (-) 3359 | 0.004024 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010137 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005934 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.005234 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | -0.004461 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | -0.003916 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006322 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.006291 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005487 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008507 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004730 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006531 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005197 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009903 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005558 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004377 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008206 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007137 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | (-) 6287 | 0.004024 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005865 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006059 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.008328 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003866 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004370 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | 0.004461 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006322 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.006291 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008507 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004730 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010137 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005934 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.005234 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | -0.003916 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005487 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004187 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005849 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.005186 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.004011 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.013971 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004873 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005751 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004392 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.009639 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.011721 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008785 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.013080 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006383 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005029 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007576 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005216 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.006425 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004566 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | -0.003753 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017572 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013936 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.006182 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.006098 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007590 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004496 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006404 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.005379 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.004419 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004470 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.006337 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.009639 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.011721 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008785 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.013080 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006383 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | -0.005029 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.007576 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005216 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.006425 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010195 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.013971 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004873 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.005915 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005751 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004392 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004496 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004187 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005849 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.005186 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | -0.004011 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017572 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006404 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.005379 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004566 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | -0.003753 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003999 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013936 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | -0.006182 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.006098 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007590 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.004419 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004470 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.006337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.003750
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -107.6387066253
Total MP2 energy: -107.9829714466
Total CC2 energy: -107.9841930630
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7291065 | 19.84000 | 160020.379 | 96.41 |
| ^1Ag | 2 | 0.7504673 | 20.42125 | 164708.524 | 96.97 |
| ^1Ag | 3 | 0.8176312 | 22.24888 | 179449.303 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6447216 | 17.54377 | 141500.035 | 99.46 |
| ^3Ag | 2 | 0.7148655 | 19.45248 | 156894.836 | 98.76 |
| ^3Ag | 3 | 0.8041469 | 21.88195 | 176489.841 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 |
| ^1B3u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 |
| ^1B3u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 |
| ^3B3u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 |
| ^3B3u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6389230 | 17.38598 | 140227.385 | 96.85 |
| ^1B2u | 2 | 0.7240209 | 19.70161 | 158904.224 | 96.48 |
| ^1B2u | 3 | 0.9511409 | 25.88186 | 208751.286 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5489831 | 14.93859 | 120487.855 | 99.29 |
| ^3B2u | 2 | 0.7077370 | 19.25850 | 155330.325 | 98.96 |
| ^3B2u | 3 | 0.9370298 | 25.49788 | 205654.266 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9580323 | 26.06939 | 210263.786 | 97.15 |
| ^1B1g | 2 | 0.9619864 | 26.17698 | 211131.613 | 97.24 |
| ^1B1g | 3 | 1.2392656 | 33.72213 | 271987.362 | 96.91 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9442463 | 25.69425 | 207238.116 | 99.14 |
| ^3B1g | 2 | 0.9633806 | 26.21492 | 211437.590 | 99.06 |
| ^3B1g | 3 | 1.2211985 | 33.23050 | 268022.091 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.7010683 | 19.07704 | 153866.711 | 96.78 |
| ^1B1u | 2 | 0.7318275 | 19.91404 | 160617.574 | 96.20 |
| ^1B1u | 3 | 0.8021893 | 21.82868 | 176060.207 | 95.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6402692 | 17.42261 | 140522.839 | 99.46 |
| ^3B1u | 2 | 0.7152187 | 19.46209 | 156972.365 | 98.92 |
| ^3B1u | 3 | 0.7778023 | 21.16508 | 170707.878 | 99.39 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 |
| ^1B2g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 |
| ^1B2g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 |
| ^3B2g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 |
| ^3B2g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6190806 | 16.84604 | 135872.486 | 96.60 |
| ^1B3g | 2 | 0.7036827 | 19.14818 | 154440.505 | 96.95 |
| ^1B3g | 3 | 0.9982631 | 27.16412 | 219093.419 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5686972 | 15.47504 | 124814.597 | 99.18 |
| ^3B3g | 2 | 0.6967532 | 18.95962 | 152919.640 | 99.12 |
| ^3B3g | 3 | 0.9879657 | 26.88391 | 216833.409 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8372005 | 22.78138 | 183744.263 | 97.78 |
| ^1Au | 2 | 0.8426785 | 22.93045 | 184946.553 | 97.49 |
| ^1Au | 3 | 1.2236778 | 33.29797 | 268566.242 | 97.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8079915 | 21.98657 | 177333.637 | 99.35 |
| ^3Au | 2 | 0.8374900 | 22.78926 | 183807.796 | 99.18 |
| ^3Au | 3 | 1.2022364 | 32.71452 | 263860.397 | 99.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2550865601
2 ^1Ag -107.2337258030
3 ^1Ag -107.1665618684
1 ^3Ag -107.3394714613
2 ^3Ag -107.2693275840
3 ^3Ag -107.1800461722
1 ^1B3u -107.3452700807
2 ^1B3u -107.2601721372
3 ^1B3u -107.0330522089
1 ^3B3u -107.4352099959
2 ^3B3u -107.2764560200
3 ^3B3u -107.0471632742
1 ^1B2u -107.3452700807
2 ^1B2u -107.2601721372
3 ^1B2u -107.0330522089
1 ^3B2u -107.4352099959
2 ^3B2u -107.2764560200
3 ^3B2u -107.0471632742
1 ^1B1g -107.0261607530
2 ^1B1g -107.0222066430
3 ^1B1g -106.7449274455
1 ^3B1g -107.0399467195
2 ^3B1g -107.0208125095
3 ^3B1g -106.7629945511
1 ^1B1u -107.2831247371
2 ^1B1u -107.2523655421
3 ^1B1u -107.1820037297
1 ^3B1u -107.3439238910
2 ^3B1u -107.2689743374
3 ^3B1u -107.2063907342
1 ^1B2g -107.3651124609
2 ^1B2g -107.2805103400
3 ^1B2g -106.9859299853
1 ^3B2g -107.4154959096
2 ^3B2g -107.2874399088
3 ^3B2g -106.9962273469
1 ^1B3g -107.3651124609
2 ^1B3g -107.2805103400
3 ^1B3g -106.9859299853
1 ^3B3g -107.4154959096
2 ^3B3g -107.2874399088
3 ^3B3g -106.9962273469
1 ^1Au -107.1469925916
2 ^1Au -107.1415145547
3 ^1Au -106.7605152148
1 ^3Au -107.1762015559
2 ^3Au -107.1467031127
3 ^3Au -106.7819566225
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9841930630
Total CCSD energy: -107.9957610332
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7293107 | 19.84555 | 160065.191 | 95.63 |
| ^1Ag | 2 | 0.7470207 | 20.32747 | 163952.088 | 95.96 |
| ^1Ag | 3 | 0.8192711 | 22.29350 | 179809.214 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6429571 | 17.49575 | 141112.761 | 99.31 |
| ^3Ag | 2 | 0.7148249 | 19.45137 | 156885.923 | 98.62 |
| ^3Ag | 3 | 0.8070719 | 21.96154 | 177131.798 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 |
| ^1B3u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 |
| ^1B3u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 |
| ^3B3u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 |
| ^3B3u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6358423 | 17.30215 | 139551.259 | 95.64 |
| ^1B2u | 2 | 0.7211842 | 19.62442 | 158281.640 | 95.56 |
| ^1B2u | 3 | 0.9472933 | 25.77716 | 207906.847 | 95.98 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5473348 | 14.89374 | 120126.104 | 99.11 |
| ^3B2u | 2 | 0.7046225 | 19.17375 | 154646.768 | 98.74 |
| ^3B2u | 3 | 0.9330010 | 25.38825 | 204770.042 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9522508 | 25.91206 | 208994.886 | 96.24 |
| ^1B1g | 2 | 0.9552616 | 25.99399 | 209655.687 | 96.19 |
| ^1B1g | 3 | 1.2102018 | 32.93127 | 265608.594 | 58.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9382876 | 25.53210 | 205930.316 | 98.90 |
| ^3B1g | 2 | 0.9568264 | 26.03657 | 209999.129 | 98.80 |
| ^3B1g | 3 | 1.2137693 | 33.02834 | 266391.572 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6980315 | 18.99440 | 153200.213 | 95.58 |
| ^1B1u | 2 | 0.7306585 | 19.88223 | 160360.999 | 95.23 |
| ^1B1u | 3 | 0.8048301 | 21.90054 | 176639.793 | 95.14 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6384714 | 17.37369 | 140128.284 | 99.31 |
| ^3B1u | 2 | 0.7140800 | 19.43111 | 156722.451 | 98.75 |
| ^3B1u | 3 | 0.7734678 | 21.04713 | 169756.569 | 99.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 |
| ^1B2g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 |
| ^1B2g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 |
| ^3B2g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 |
| ^3B2g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6164677 | 16.77494 | 135299.013 | 95.55 |
| ^1B3g | 2 | 0.7013034 | 19.08344 | 153918.306 | 95.94 |
| ^1B3g | 3 | 0.9956734 | 27.09365 | 218525.055 | 95.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5670640 | 15.43060 | 124456.167 | 99.02 |
| ^3B3g | 2 | 0.6937018 | 18.87659 | 152249.940 | 98.87 |
| ^3B3g | 3 | 0.9858692 | 26.82686 | 216373.270 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8339284 | 22.69235 | 183026.135 | 97.27 |
| ^1Au | 2 | 0.8367031 | 22.76785 | 183635.113 | 96.33 |
| ^1Au | 3 | 1.2155512 | 33.07683 | 266782.638 | 95.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8047274 | 21.89775 | 176617.242 | 99.26 |
| ^3Au | 2 | 0.8306433 | 22.60295 | 182305.132 | 98.88 |
| ^3Au | 3 | 1.1845140 | 32.23227 | 259970.774 | 93.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2664503534
2 ^1Ag -107.2487403467
3 ^1Ag -107.1764899649
1 ^3Ag -107.3528039786
2 ^3Ag -107.2809361652
3 ^3Ag -107.1886891679
1 ^1B3u -107.3599187057
2 ^1B3u -107.2745768121
3 ^1B3u -107.0484677267
1 ^3B3u -107.4484262254
2 ^3B3u -107.2911385061
3 ^3B3u -107.0627600643
1 ^1B2u -107.3599187057
2 ^1B2u -107.2745768121
3 ^1B2u -107.0484677267
1 ^3B2u -107.4484262254
2 ^3B2u -107.2911385061
3 ^3B2u -107.0627600643
1 ^1B1g -107.0435102568
2 ^1B1g -107.0404994261
3 ^1B1g -106.7855592222
1 ^3B1g -107.0574734672
2 ^3B1g -107.0389345913
3 ^3B1g -106.7819917130
1 ^1B1u -107.2977294966
2 ^1B1u -107.2651025547
3 ^1B1u -107.1909309117
1 ^3B1u -107.3572895891
2 ^3B1u -107.2816809972
3 ^3B1u -107.2222931873
1 ^1B2g -107.3792933655
2 ^1B2g -107.2944576248
3 ^1B2g -107.0000876137
1 ^3B2g -107.4286970051
2 ^3B2g -107.3020592592
3 ^3B2g -107.0098918640
1 ^1B3g -107.3792933655
2 ^1B3g -107.2944576248
3 ^1B3g -107.0000876137
1 ^3B3g -107.4286970051
2 ^3B3g -107.3020592592
3 ^3B3g -107.0098918640
1 ^1Au -107.1618325946
2 ^1Au -107.1590578858
3 ^1Au -106.7802098826
1 ^3Au -107.1910336614
2 ^3Au -107.1651177274
3 ^3Au -106.8112470187
Total SCF energy: -107.6387066253
Total RSTAR energy: -107.9957610332
Total CC3 energy: -108.0048862174
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7280456 | 19.81113 | 159787.528 | 94.57 |
| ^1Ag | 2 | 0.7452212 | 20.27850 | 163557.151 | 95.17 |
| ^1Ag | 3 | 0.8173277 | 22.24062 | 179382.692 | 93.92 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6427479 | 17.49006 | 141066.857 | 99.18 |
| ^3Ag | 2 | 0.7139970 | 19.42885 | 156704.237 | 98.26 |
| ^3Ag | 3 | 0.8053847 | 21.91563 | 176761.508 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 |
| ^1B3u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 |
| ^1B3u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 |
| ^3B3u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 |
| ^3B3u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6354355 | 17.29108 | 139461.980 | 94.79 |
| ^1B2u | 2 | 0.7200781 | 19.59432 | 158038.865 | 94.54 |
| ^1B2u | 3 | 0.9439298 | 25.68564 | 207168.653 | 94.93 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5477883 | 14.90608 | 120225.645 | 98.96 |
| ^3B2u | 2 | 0.7040985 | 19.15950 | 154531.760 | 98.45 |
| ^3B2u | 3 | 0.9303011 | 25.31478 | 204177.481 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9494185 | 25.83499 | 208373.280 | 95.34 |
| ^1B1g | 2 | 0.9525141 | 25.91923 | 209052.690 | 95.24 |
| ^1B1g | 3 | 1.1365169 | 30.92620 | 249436.636 | 6.60 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9360071 | 25.47005 | 205429.807 | 98.61 |
| ^3B1g | 2 | 0.9541313 | 25.96323 | 209407.607 | 98.48 |
| ^3B1g | 3 | 1.2126094 | 32.99678 | 266137.005 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6969053 | 18.96376 | 152953.039 | 94.72 |
| ^1B1u | 2 | 0.7291271 | 19.84056 | 160024.902 | 94.14 |
| ^1B1u | 3 | 0.8035324 | 21.86523 | 176354.974 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6384642 | 17.37349 | 140126.696 | 99.18 |
| ^3B1u | 2 | 0.7137809 | 19.42297 | 156656.804 | 98.45 |
| ^3B1u | 3 | 0.7729325 | 21.03256 | 169639.077 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 |
| ^1B2g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 |
| ^1B2g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 |
| ^3B2g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 |
| ^3B2g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6157401 | 16.75514 | 135139.337 | 94.66 |
| ^1B3g | 2 | 0.7012401 | 19.08171 | 153904.412 | 95.09 |
| ^1B3g | 3 | 0.9917253 | 26.98622 | 217658.545 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5666029 | 15.41805 | 124354.955 | 98.83 |
| ^3B3g | 2 | 0.6939980 | 18.88465 | 152314.952 | 98.64 |
| ^3B3g | 3 | 0.9825848 | 26.73749 | 215652.426 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8322688 | 22.64719 | 182661.888 | 96.80 |
| ^1Au | 2 | 0.8341951 | 22.69960 | 183084.654 | 95.50 |
| ^1Au | 3 | 1.2132396 | 33.01393 | 266275.308 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8040479 | 21.87926 | 176468.118 | 99.12 |
| ^3Au | 2 | 0.8279338 | 22.52922 | 181710.462 | 98.60 |
| ^3Au | 3 | 1.1282242 | 30.70054 | 247616.586 | 31.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -107.2768406653
2 ^1Ag -107.2596649998
3 ^1Ag -107.1875585271
1 ^3Ag -107.3621383184
2 ^3Ag -107.2908891699
3 ^3Ag -107.1995015182
1 ^1B3u -107.3694506758
2 ^1B3u -107.2848081590
3 ^1B3u -107.0609563723
1 ^3B3u -107.4570978679
2 ^3B3u -107.3007877041
3 ^3B3u -107.0745851561
1 ^1B2u -107.3694506758
2 ^1B2u -107.2848081590
3 ^1B2u -107.0609563723
1 ^3B2u -107.4570978679
2 ^3B2u -107.3007877041
3 ^3B2u -107.0745851561
1 ^1B1g -107.0554676857
2 ^1B1g -107.0523720680
3 ^1B1g -106.8683692688
1 ^3B1g -107.0688791393
2 ^3B1g -107.0507549473
3 ^3B1g -106.7922767895
1 ^1B1u -107.3079808889
2 ^1B1u -107.2757591087
3 ^1B1u -107.2013538272
1 ^3B1u -107.3664220078
2 ^3B1u -107.2911052919
3 ^3B1u -107.2319537022
1 ^1B2g -107.3891460881
2 ^1B2g -107.3036461144
3 ^1B2g -107.0131609053
1 ^3B2g -107.4382833467
2 ^3B2g -107.3108882249
3 ^3B2g -107.0223014552
1 ^1B3g -107.3891460881
2 ^1B3g -107.3036461144
3 ^1B3g -107.0131609053
1 ^3B3g -107.4382833467
2 ^3B3g -107.3108882249
3 ^3B3g -107.0223014552
1 ^1Au -107.1726174106
2 ^1Au -107.1706911456
3 ^1Au -106.7916466325
1 ^3Au -107.2008383041
2 ^3Au -107.1769524247
3 ^3Au -106.8766620260
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6501.698 1992.341
Date and time (Linux) : Wed Oct 9 09:05:07 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 48 minutes 22 seconds
Total wall time used in DALTON: 33 minutes 12 seconds
Date and time (Linux) : Wed Oct 9 09:05:07 2019
Host name : nazare014.cluster
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