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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-19.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 09:22:27 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.900
*******************************************************************
*********** 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 0.95000000 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 0.9500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.077874 0.000000 1.000000 0.000000
IC 7.077874 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 71402.65 MHz ( 2.381736 cm-1)
@ Nuclear repulsion energy : 25.789473684211 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 0.34 seconds
Total CPU time used in HERMIT: 0.36 seconds
Total wall time used in HERMIT: 0.09 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
-15.723382 -1.394222 -0.453891
Huckel EHT eigenvalues for symmetry : 2
-0.667020
Huckel EHT eigenvalues for symmetry : 3
-0.667020
Huckel EHT eigenvalues for symmetry : 5
-15.705435 -0.804733 -0.195938
Huckel EHT eigenvalues for symmetry : 6
-0.350380
Huckel EHT eigenvalues for symmetry : 7
-0.350380
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:22:27 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.542259869 3.36D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003989
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.952090040 7.10D-01 -4.10D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.987600
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.970613912 1.29D-01 -1.85D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995749
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.971860478 2.74D-02 -1.25D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995119
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.971930157 3.54D-03 -6.97D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995321
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.971931447 3.04D-04 -1.29D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995309
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.971931453 3.44D-05 -6.68D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995313
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.971931453 5.65D-06 -1.41D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.995313
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.971931453 5.69D-07 -3.69D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.971931453361 5.69D-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 -15.64887143 -1.53864796 -0.64109204 0.40994234 0.52863957
1.04435599 1.56801212 2.02475892 3.07786433 3.86806494
4.51242547 4.79465926 5.73614481 7.67770143 9.01353020
11.70622725
2 B3u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
4.09419252 5.42130945 5.59872523
3 B2u -0.65597145 0.51184322 1.40183967 2.56607425 3.91239947
4.09419252 5.42130945 5.59872523
4 B1g 1.04435599 3.86806494 4.79465926
5 B1u -15.64238538 -0.74715464 0.42451740 0.75066096 1.23478419
1.54829633 1.91854795 2.50218632 4.59417243 4.91536632
5.24632504 5.53744889 6.34485232 11.47631799 12.11478548
29.20856504
6 B2g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
4.70876881 6.35039916 7.29593265
7 B3g 0.20747811 0.72917216 1.94242381 3.28963704 4.52783417
4.70876881 6.35039916 7.29593265
8 Au 1.54829633 4.91536632 5.53744889
E(LUMO) : 0.20747811 au (symmetry 6)
- E(HOMO) : -0.64109204 au (symmetry 1)
------------------------------------------
gap : 0.84857015 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.971931453361
@ Nuclear repulsion: 25.789473684211
@ Electronic energy: -134.761405137572
@ Final gradient norm: 0.000000569178
Date and time (Linux) : Wed Oct 9 09:22:27 2019
Host name : nazare070.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 0.7037 -0.0345 0.0141 0.0395 0.0524 0.0000 -0.2065
2 N :s -0.0088 0.5998 0.2657 -0.1553 0.1626 0.0000 -1.1823
3 N :s 0.0048 -0.0065 -0.0164 -0.5468 0.0735 -0.0000 0.8466
4 N :s 0.0000 -0.1386 0.2059 2.1411 0.0966 -0.0000 -1.3197
5 N :pz -0.0060 -0.4121 0.7212 -0.1462 -0.1082 0.0000 0.2908
6 N :pz 0.0038 0.1002 -0.0844 -0.0956 -0.7759 -0.0000 -0.8821
7 N :pz 0.0022 0.1191 -0.1007 -0.1281 1.4657 -0.0000 0.9516
8 N :dxx 0.0005 -0.0047 0.0036 -0.0581 -0.0080 -0.0027 0.1026
9 N :dyy 0.0005 -0.0047 0.0036 -0.0581 -0.0080 0.0027 0.1026
10 N :dzz 0.0011 0.0151 -0.0136 -0.0696 0.0347 -0.0000 0.1150
11 N :dxx 0.0015 -0.0084 -0.0041 -0.4058 0.0588 0.2967 0.8349
12 N :dyy 0.0015 -0.0084 -0.0041 -0.4058 0.0588 -0.2967 0.8349
13 N :dzz 0.0011 0.0037 -0.0142 -0.4510 -0.0540 -0.0000 0.1118
14 N :fxxz -0.0001 -0.0013 0.0001 0.0003 0.0498 -0.0013 0.0319
15 N :fyyz -0.0001 -0.0013 0.0001 0.0003 0.0498 0.0013 0.0319
16 N :fzzz -0.0001 -0.0052 0.0032 0.0077 0.0679 0.0000 0.0791
Orbital 8 9 10 11 12 13
1 N :s 0.5413 -0.2570 0.0000 -0.3250 -0.0000 -0.6162
2 N :s 2.4622 -1.0758 0.0000 -1.1882 -0.0000 -1.9198
3 N :s -0.3379 -0.2124 -0.0000 0.8383 0.0000 0.9824
4 N :s 0.0558 0.8013 -0.0000 -0.1549 -0.0000 0.0421
5 N :pz 1.1131 2.1297 -0.0000 0.0456 0.0000 -0.1861
6 N :pz -1.9131 -3.6633 0.0000 -1.2834 -0.0000 4.2045
7 N :pz 0.4705 -0.5974 0.0000 0.6642 -0.0000 -0.3610
8 N :dxx -0.0675 0.0063 -0.1189 -0.1014 0.3931 0.0823
9 N :dyy -0.0675 0.0063 0.1189 -0.1014 -0.3931 0.0823
10 N :dzz -0.0387 -0.0089 0.0000 0.5643 -0.0000 0.2250
11 N :dxx -0.2634 -0.2165 0.1087 0.4609 -0.1582 0.3653
12 N :dyy -0.2634 -0.2165 -0.1087 0.4609 0.1582 0.3653
13 N :dzz -0.9504 0.4807 -0.0000 -0.2515 0.0000 0.1046
14 N :fxxz 0.1102 0.1667 0.2831 0.1290 0.1115 -0.6190
15 N :fyyz 0.1102 0.1667 -0.2831 0.1290 -0.1115 -0.6190
16 N :fzzz 0.1696 0.3562 -0.0000 0.2621 -0.0000 -0.6672
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
2 N :px -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
3 N :px -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
4 N :dxz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
5 N :dxz -0.0377 0.0469 0.6837 0.0222 -0.0000 -0.3669 0.2128
6 N :fxxx -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
7 N :fxyy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
8 N :fxzz 0.0066 0.0695 -0.0254 -0.3836 -0.0000 -0.1725 -0.6978
Orbital 8
1 N :px 0.9405
2 N :px -2.4592
3 N :px -0.1126
4 N :dxz -0.5104
5 N :dxz 0.3591
6 N :fxxx 0.4410
7 N :fxyy 0.4410
8 N :fxzz -0.1072
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6477 -0.0691 0.0107 -3.0108 0.0000 0.7206 -0.4676
2 N :py -0.0268 -1.0046 0.6027 4.6658 -0.0000 -0.5810 4.0330
3 N :py -0.0567 0.8070 -0.1676 0.3984 -0.0000 -0.2164 -0.2964
4 N :dyz -0.0238 0.0198 0.0003 0.0406 -0.0000 0.5893 -0.3445
5 N :dyz -0.0377 0.0469 0.6837 0.0222 0.0000 -0.3669 0.2128
6 N :fxxy -0.0003 0.0725 -0.0301 -0.3279 0.4057 0.0496 -0.5704
7 N :fyyy -0.0003 0.0725 -0.0301 -0.3279 -0.1352 0.0496 -0.5704
8 N :fyzz 0.0066 0.0695 -0.0254 -0.3836 0.0000 -0.1725 -0.6978
Orbital 8
1 N :py 0.9405
2 N :py -2.4592
3 N :py -0.1126
4 N :dyz -0.5104
5 N :dyz 0.3591
6 N :fxxy 0.4410
7 N :fyyy 0.4410
8 N :fyzz -0.1072
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0053 -0.2377 0.7862
2 N :dxy 0.5935 0.2174 -0.3165
3 N :fxyz -0.0027 0.5662 0.2231
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7050 0.0010 -0.0423 -0.0358 -0.0604 -0.0000 0.1375
2 N :s -0.0072 0.6257 -0.4335 -0.0116 0.2486 -0.0000 0.9671
3 N :s 0.0040 0.0044 -0.1618 0.9121 0.1403 0.0000 -1.6558
4 N :s -0.0029 0.0331 -6.1531 -18.0242 -9.1919 0.0000 8.5130
5 N :pz -0.0048 0.3481 -0.0305 0.1863 -0.5562 0.0000 0.7686
6 N :pz 0.0036 -0.0225 0.0956 1.0150 0.4644 -0.0000 0.3390
7 N :pz 0.0021 -0.0210 3.4908 5.7371 3.7232 -0.0000 -2.0527
8 N :dxx 0.0004 0.0022 -0.0234 0.0933 0.0277 0.0118 -0.1826
9 N :dyy 0.0004 0.0022 -0.0234 0.0933 0.0277 -0.0118 -0.1826
10 N :dzz 0.0013 -0.0013 -0.0093 0.0539 -0.0306 -0.0000 -0.1390
11 N :dxx 0.0014 0.0063 -0.0494 0.8172 0.3691 -0.4795 -1.2794
12 N :dyy 0.0014 0.0063 -0.0494 0.8172 0.3691 0.4795 -1.2794
13 N :dzz 0.0016 -0.0014 -0.2639 0.4395 -0.4040 0.0000 -1.4874
14 N :fxxz -0.0000 0.0012 0.0149 -0.0358 0.0054 0.0086 0.0384
15 N :fyyz -0.0000 0.0012 0.0149 -0.0358 0.0054 -0.0086 0.0384
16 N :fzzz -0.0004 0.0013 0.0234 0.0086 0.0427 0.0000 0.0283
Orbital 8 9 10 11 12
1 N :s 0.3584 -0.1326 -0.0000 -0.0589 0.0000
2 N :s 1.9190 -0.0632 -0.0000 -0.2070 0.0000
3 N :s -0.2377 2.2030 0.0000 0.2794 -0.0000
4 N :s 8.4376 -0.9034 -0.0000 2.3471 0.0000
5 N :pz -1.4755 1.2372 -0.0000 -1.1738 0.0000
6 N :pz 0.1885 -3.3387 0.0000 0.3879 -0.0000
7 N :pz -2.7005 -0.9265 0.0000 -0.3752 -0.0000
8 N :dxx -0.0055 0.2905 -0.3957 0.1038 -0.1533
9 N :dyy -0.0055 0.2905 0.3957 0.1038 0.1533
10 N :dzz -0.0950 0.2798 0.0000 0.0323 -0.0000
11 N :dxx -0.7294 0.6660 0.3265 -0.2469 -0.1270
12 N :dyy -0.7294 0.6660 -0.3265 -0.2469 0.1270
13 N :dzz 0.2940 1.7656 -0.0000 0.1474 0.0000
14 N :fxxz -0.0968 -0.0720 -0.1644 0.3727 0.4931
15 N :fyyz -0.0968 -0.0720 0.1644 0.3727 -0.4931
16 N :fzzz -0.0586 -0.2488 -0.0000 -0.2037 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
2 N :px -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
3 N :px 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
4 N :dxz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
5 N :dxz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
6 N :fxxx 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
7 N :fxyy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
8 N :fxzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
Orbital 8
1 N :px 0.2493
2 N :px -1.5006
3 N :px -0.3989
4 N :dxz 1.0302
5 N :dxz 1.2535
6 N :fxxx 0.1103
7 N :fxyy 0.1103
8 N :fxzz -0.8731
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6414 0.3521 0.6789 -3.3182 -0.0000 -0.3654 -2.4361
2 N :py -0.1311 0.8346 0.4274 5.7227 0.0000 0.7132 8.7298
3 N :py 0.6678 -1.8421 1.0038 0.5529 0.0000 0.9073 0.1462
4 N :dyz 0.0144 0.0000 0.0048 0.0018 -0.0000 0.3804 0.1546
5 N :dyz -0.0204 0.3127 -1.9726 -0.9544 -0.0000 -1.7078 -1.3593
6 N :fxxy 0.0119 -0.0545 0.0197 -0.2978 0.4667 0.0428 -0.9471
7 N :fyyy 0.0119 -0.0545 0.0197 -0.2978 -0.1556 0.0428 -0.9471
8 N :fyzz 0.0152 -0.0978 0.1584 -0.3763 -0.0000 0.7084 -0.6131
Orbital 8
1 N :py 0.2493
2 N :py -1.5006
3 N :py -0.3989
4 N :dyz 1.0302
5 N :dyz 1.2535
6 N :fxxy 0.1103
7 N :fyyy 0.1103
8 N :fyzz -0.8731
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0236 -0.7915 0.3065
2 N :dxy 0.9590 0.6530 0.2540
3 N :fxyz -0.0171 -0.3289 -0.9862
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 09:22:27 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6489
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.6424
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -109.3250402151534928
Iter. 1: Coupled cluster CC2 energy : -109.3248906956387287
Iter. 2: Coupled cluster CC2 energy : -109.3289105733899618
Iter. 3: Coupled cluster CC2 energy : -109.3294645457356324
Iter. 4: Coupled cluster CC2 energy : -109.3294070961423756
Iter. 5: Coupled cluster CC2 energy : -109.3294063790533528
Iter. 6: Coupled cluster CC2 energy : -109.3294079552664897
Iter. 7: Coupled cluster CC2 energy : -109.3294079190320502
Iter. 8: Coupled cluster CC2 energy : -109.3294078689479676
Iter. 9: Coupled cluster CC2 energy : -109.3294078686265607
CC2 energy converged to within 0.10D-07 is -109.329407868627
Final 2-norm of the CC vector function: 3.13402456D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total MP2 energy: -109.3250402152
Total CC2 energy: -109.3294078686
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6877499897 18.7146292091
2 0.7881363973 21.4462823172
3 0.8160772513 22.2065916295
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.641657878964807
@@ 1 2 -108.541271471311319
@@ 1 3 -108.513330617350135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0695 %
Double Excitation Contribution : 4.9305 %
||T1||/||T2|| : 4.3911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.963875 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.093370 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.093370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7688 %
Double Excitation Contribution : 3.2312 %
||T1||/||T2|| : 5.4725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.720311 |
| 2 2 | 1 1 | 27 | | -0.324267 |
| 3 3 | 1 1 | 34 | | -0.324267 |
| 5 5 | 1 1 | 41 | | 0.478540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | -0.037882 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.047688 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.050925 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.050925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196742
Printed all double excitations greater than 0.035951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6326 %
Double Excitation Contribution : 7.3674 %
||T1||/||T2|| : 3.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.552846 |
| 5 5 | 1 1 | 41 | | 0.780542 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.112532 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.112532 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.082053 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.082053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.192492
Printed all double excitations greater than 0.054286
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6364464831 17.3185897803
2 0.7414526306 20.1759524058
3 0.7985539900 21.7297594345
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.692961385541437
@@ 1 2 -108.587955237988922
@@ 1 3 -108.530853878618672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6673 %
Double Excitation Contribution (+/-): 0.4509 % / 0.8818 %
||T1||/||T2|| : 8.6044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.958966 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.029822 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.029822 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041079 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0141 %
Double Excitation Contribution (+/-): 0.2857 % / 0.7002 %
||T1||/||T2|| : 10.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.736840 |
| 5 5 | 1 1 | 41 | | -0.627457 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.021206 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.021206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199012
Printed all double excitations greater than 0.019859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8058 %
Double Excitation Contribution (+/-): 0.4279 % / 0.7664 %
||T1||/||T2|| : 9.0959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.396782 |
| 2 2 | 1 1 | 27 | | 0.609392 |
| 3 3 | 1 1 | 34 | | 0.609392 |
| 5 5 | 1 1 | 41 | | 0.238805 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.022314 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.027591 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.027591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198802
Printed all double excitations greater than 0.021856
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5464596701 14.8699240382
2 0.7499353967 20.4067802115
3 0.7569434356 20.5974786525
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.782948198533447
@@ 2 2 -108.579472471952698
@@ 2 3 -108.572464432981548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1072 %
Double Excitation Contribution : 5.8928 %
||T1||/||T2|| : 3.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.954344 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.131181 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.103851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6518 %
Double Excitation Contribution : 3.3482 %
||T1||/||T2|| : 5.3728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.798750 |
| 2 1 | 1 2 | 8 | | 0.568876 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.057789 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.042036 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.046705 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.051243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8912 %
Double Excitation Contribution : 4.1088 %
||T1||/||T2|| : 4.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.627845 |
| 2 1 | 1 2 | 8 | | 0.747084 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.045860 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.068438 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.065435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040540
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4475620591 12.1787831478
2 0.7180189315 19.5382890141
3 0.7551902104 20.5497709655
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.881845809532578
@@ 2 2 -108.611388937163611
@@ 2 3 -108.574217658274407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3260 % / 0.9367 %
||T1||/||T2|| : 8.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.970131 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.033691 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.033669 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046470 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.023252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.3482 % / 0.6849 %
||T1||/||T2|| : 9.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.785895 |
| 2 1 | 1 2 | 8 | | 0.595189 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.028375 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.027186 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3552 % / 0.9852 %
||T1||/||T2|| : 8.5791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.593342 |
| 2 1 | 1 2 | 8 | | 0.788620 |
+-----------------------------------------------------------------------------+
| 2 1 3 3 | 6 6 1 1 | 19 23 | (+) 2577 | -0.025073 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.032519 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.034263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5464596701 14.8699240382
2 0.7499353967 20.4067802115
3 0.7569434356 20.5974786525
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.782948198533447
@@ 3 2 -108.579472471952684
@@ 3 3 -108.572464432981519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1072 %
Double Excitation Contribution : 5.8928 %
||T1||/||T2|| : 3.9962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.954344 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.103851 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.131181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194018
Printed all double excitations greater than 0.048550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6518 %
Double Excitation Contribution : 3.3482 %
||T1||/||T2|| : 5.3728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.798750 |
| 3 1 | 1 2 | 8 | | 0.568876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.057789 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.042036 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.051243 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.046705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8912 %
Double Excitation Contribution : 4.1088 %
||T1||/||T2|| : 4.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.627845 |
| 3 1 | 1 2 | 8 | | 0.747084 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.043853 |
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.045860 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.041597 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.065435 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.068438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040540
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 8
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4475620591 12.1787831478
2 0.7180189315 19.5382890141
3 0.7551902104 20.5497709655
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.881845809532578
@@ 3 2 -108.611388937163596
@@ 3 3 -108.574217658274378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7373 %
Double Excitation Contribution (+/-): 0.3260 % / 0.9367 %
||T1||/||T2|| : 8.8430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.970131 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.046470 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.033691 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.023252 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.033669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.3482 % / 0.6849 %
||T1||/||T2|| : 9.7875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.785895 |
| 3 1 | 1 2 | 8 | | 0.595189 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.028375 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025410 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.027186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6595 %
Double Excitation Contribution (+/-): 0.3552 % / 0.9852 %
||T1||/||T2|| : 8.5791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.593342 |
| 3 1 | 1 2 | 8 | | 0.788620 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 3 5 2 2 | 6 12 | (+) 2311 | -0.025073 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.034263 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.032519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8327625735 22.6606223439
2 0.8370452977 22.7771611956
3 1.2098322623 32.9212105183
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.496645295099782
@@ 4 2 -108.492362570971054
@@ 4 3 -108.119575606354644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution : 2.8895 %
||T1||/||T2|| : 5.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.695867 |
| 3 2 | 1 1 | 7 | | 0.695867 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038620 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.036531 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.036531 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038620 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.035167 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.035167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3049 %
Double Excitation Contribution : 2.6951 %
||T1||/||T2|| : 6.0087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.696576 |
| 3 2 | 1 1 | 7 | | 0.696576 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.033872 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.033872 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.033872 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.033872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2971 %
Double Excitation Contribution : 4.7029 %
||T1||/||T2|| : 4.5015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.975475 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.080148 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.081505 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.081505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043372
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8191737871 22.2908526560
2 0.8379352771 22.8013787676
3 1.1998417050 32.6493536253
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.510234081506681
@@ 4 2 -108.491472591549524
@@ 4 3 -108.129566163648491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2290 %
Double Excitation Contribution (+/-): 0.1768 % / 0.5941 %
||T1||/||T2|| : 11.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.703098 |
| 3 2 | 1 1 | 7 | | 0.703098 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003930 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | 0.003930 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006666 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004590 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (+) 28 | 0.005181 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007804 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | (-) 294 | -0.003959 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.004995 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009536 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004469 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009004 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (+) 533 | 0.005181 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | 0.007804 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | (-) 540 | 0.003959 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004590 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | -0.006666 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005139 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | 0.008199 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (+) 737 | 0.010263 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.008199 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | 0.005139 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.007829 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.011715 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | 0.004995 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | 0.009536 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.009004 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.004469 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007829 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011715 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004792 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004143 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.004986 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (+) 1771 | -0.003568 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004241 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005626 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.015500 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004177 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004284 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003817 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.003624 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.014450 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004864 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009236 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009308 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010842 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004279 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005041 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.007186 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.004401 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007409 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010598 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004450 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005064 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004468 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003820 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.004864 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.009236 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.009308 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.010842 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | 0.003817 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | 0.003624 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | -0.004792 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.004143 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.004279 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.005041 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.007409 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.010598 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.004450 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.005064 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | -0.004468 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.003820 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | 0.004177 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | -0.004284 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004986 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (+) 2149 | 0.003568 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | 0.004241 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | -0.005626 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | 0.014450 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | 0.004401 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.015500 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | 0.007186 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003686 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | 0.004560 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | 0.008847 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | -0.003686 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | (-) 3360 | 0.003695 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | 0.004136 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004560 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.008847 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004136 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | (-) 4037 | -0.003695 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004187 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | 0.004187 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.004364 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.009551 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.004948 |
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003923 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012602 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005376 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004019 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003904 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.015654 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.006320 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.003607 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004496 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004276 |
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003934 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004116 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.004364 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | -0.004948 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | 0.004019 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.003607 |
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | -0.003923 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.009551 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.015654 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | -0.006320 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | 0.003904 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | -0.004496 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | 0.004276 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | -0.012602 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | -0.005376 |
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | 0.003934 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | -0.004116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9973
Printed all single excitations greater than 0.199228
Printed all double excitations greater than 0.003512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1327 %
Double Excitation Contribution (+/-): 0.1827 % / 0.6846 %
||T1||/||T2|| : 10.6912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.703102 |
| 3 2 | 1 1 | 7 | | 0.703102 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008354 |
| 3 2 1 1 | 2 1 2 1 | 9 1 | (-) 9 | -0.003971 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.004106 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | (-) 305 | -0.003971 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.006752 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | -0.004710 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.006752 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.005094 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.009692 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | -0.004520 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.009208 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.006752 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | -0.004710 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.006752 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | (-) 547 | -0.005189 |
| 4 1 2 2 | 1 4 1 1 | 15 18 | (-) 661 | -0.010217 |
| 4 1 2 2 | 2 4 1 1 | 16 18 | (-) 662 | 0.005170 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | (-) 663 | -0.005189 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (+) 699 | 0.004625 |
| 4 1 2 2 | 1 5 1 1 | 15 19 | (-) 699 | 0.005170 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | (-) 737 | 0.005189 |
| 4 1 2 2 | 1 7 1 1 | 15 21 | (+) 775 | -0.006048 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | (-) 674 | -0.005189 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | 0.007940 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | -0.011937 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.005094 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.009692 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.009208 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | -0.004520 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | -0.007940 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | -0.011937 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.004267 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (+) 1769 | -0.004846 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | 0.004187 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | 0.005048 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.004267 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.005679 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.018169 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.004211 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.004317 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.004267 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.003854 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016047 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | -0.004968 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | 0.009401 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | -0.009416 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | 0.010991 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | 0.004319 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | -0.005086 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.008137 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.003941 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | -0.007510 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | 0.010743 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | 0.004503 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | -0.005127 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | -0.004507 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.003847 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | 0.004968 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.009401 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | 0.009416 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | -0.010991 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.003854 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (+) 2147 | 0.004846 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | -0.004187 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | -0.004319 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | 0.005086 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | 0.007510 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.010743 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | -0.004503 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | 0.005127 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004507 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | 0.003847 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.004211 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.004317 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | -0.005048 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.004267 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.005679 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016047 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.003941 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.018169 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.008137 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.003847 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.003847 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | (-) 3024 | 0.003769 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | (-) 2720 | -0.004598 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.009009 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | (-) 3495 | 0.003769 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | (-) 3560 | -0.004186 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | (-) 4007 | -0.004598 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.009009 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | (-) 4025 | -0.004186 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.004229 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.004229 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.005314 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | -0.010845 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (-) 4666 | -0.008131 |
| 8 5 1 1 | 2 3 1 2 | 2 17 | (-) 4688 | -0.003957 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | (-) 4714 | -0.012770 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | (-) 4715 | -0.005424 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | (-) 4643 | 0.004073 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | (-) 4673 | 0.003997 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.017806 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.007340 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (+) 4702 | -0.004533 |
| 6 5 3 1 | 2 3 1 2 | 16 17 | (-) 4702 | 0.004325 |
| 6 5 3 1 | 5 4 1 2 | 19 18 | (-) 4730 | 0.003984 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | (-) 4779 | -0.004738 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.005314 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | (-) 5114 | 0.008131 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | (-) 5099 | -0.004073 |
| 7 6 2 2 | 2 7 1 1 | 8 35 | (-) 5144 | 0.003957 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | -0.010845 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.017806 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.007340 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | (-) 5129 | -0.003997 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (+) 5158 | 0.004533 |
| 6 6 3 2 | 8 7 1 1 | 22 35 | (-) 5158 | -0.004325 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | (-) 5178 | 0.012770 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | (-) 5179 | 0.005424 |
| 4 6 5 2 | 3 8 1 1 | 25 36 | (-) 5186 | -0.003984 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | (-) 5227 | 0.004738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9977
Printed all single excitations greater than 0.199131
Printed all double excitations greater than 0.003725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6934 %
Double Excitation Contribution (+/-): 0.3799 % / 0.9267 %
||T1||/||T2|| : 8.6911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.990336 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 31 15 | (+) 563 | -0.029813 |
| 1 6 3 5 | 11 1 1 1 | 28 31 | (+) 1168 | -0.029813 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.040233 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.040233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022861
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4731894508 12.8761399485
2 0.6430004428 17.4969320958
3 0.7077379303 19.2585287422
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.856218417876065
@@ 5 2 -108.686407425839860
@@ 5 3 -108.621669938294133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8809 %
Double Excitation Contribution : 2.1191 %
||T1||/||T2|| : 6.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.687676 |
| 7 3 | 1 1 | 37 | | -0.687676 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.030880 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.030880 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.034306 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.034306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1711 %
Double Excitation Contribution : 2.8289 %
||T1||/||T2|| : 5.8609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.383604 |
| 6 2 | 1 1 | 29 | | 0.620227 |
| 7 3 | 1 1 | 37 | | 0.620227 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | 824 | 0.012446 |
| 5 1 1 1 | 9 3 2 2 | 23 16 | 878 | -0.012079 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.010518 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.009141 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | 783 | -0.011344 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | 892 | 0.007862 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | 899 | 0.007862 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | 790 | -0.011344 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.009894 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.029321 |
| 5 2 1 2 | 4 2 1 1 | 4 28 | 1543 | -0.007869 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | 1546 | -0.014507 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | 1547 | -0.022863 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | 1555 | 0.010828 |
| 5 2 1 2 | 4 2 2 1 | 18 28 | 1557 | 0.007326 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | 1567 | 0.010946 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | 1600 | 0.019834 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | 1602 | 0.008462 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | 1607 | 0.015879 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | 1608 | -0.007362 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | 1513 | 0.007425 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | 1526 | 0.025325 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | 0.024977 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | 0.011253 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | -0.018627 |
| 1 2 5 2 | 4 1 1 1 | 48 27 | 1530 | 0.007094 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | 1539 | -0.017778 |
| 1 2 5 2 | 10 2 1 1 | 54 28 | 1593 | 0.025444 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | 1594 | -0.007419 |
| 1 2 5 2 | 12 2 1 1 | 56 28 | 1595 | 0.009607 |
| 1 2 5 2 | 7 3 1 1 | 51 29 | 1647 | 0.007528 |
| 1 2 5 2 | 6 4 1 1 | 50 30 | 1703 | -0.007021 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | 1945 | 0.007425 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | 1958 | 0.025325 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | -0.018627 |
| 5 3 1 3 | 10 2 2 1 | 24 35 | 1962 | 0.007094 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | 1999 | 0.010946 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | 0.024977 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | 0.011253 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | 1971 | -0.014507 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | 1972 | -0.022863 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | 2025 | 0.019834 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | 2027 | 0.008462 |
| 6 3 2 3 | 6 4 1 1 | 34 37 | 2086 | 0.007528 |
| 6 3 2 3 | 5 5 1 1 | 33 38 | 2142 | -0.007021 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | 1978 | -0.017778 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | -0.029321 |
| 7 3 3 3 | 8 2 1 1 | 44 35 | 1982 | -0.007869 |
| 7 3 3 3 | 1 3 1 1 | 37 36 | 2032 | 0.025444 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | 2033 | -0.007419 |
| 7 3 3 3 | 3 3 1 1 | 39 36 | 2034 | 0.009607 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | 2039 | 0.015879 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | 1987 | 0.010828 |
| 1 3 5 3 | 7 2 1 1 | 51 35 | 1989 | 0.007326 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | 2040 | -0.007362 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | 2403 | -0.016702 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | 2404 | 0.011461 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | 2410 | -0.016702 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | 2411 | 0.011461 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | -0.012876 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | 2418 | 0.009972 |
| 7 5 3 5 | 4 2 1 1 | 40 42 | 2377 | -0.008752 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | -0.029423 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | 3079 | -0.008312 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | 3087 | 0.007680 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.033107 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | 3414 | 0.010705 |
| 6 2 1 1 | 5 3 2 2 | 13 10 | 3451 | 0.010645 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | 3095 | 0.010108 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | 3106 | 0.010108 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.027454 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | 3110 | 0.010537 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | 3397 | 0.008593 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | 3435 | 0.006976 |
| 5 1 2 2 | 7 2 1 1 | 23 16 | 3701 | -0.006862 |
| 5 1 2 2 | 5 4 1 1 | 21 18 | 3779 | -0.008423 |
| 5 1 2 2 | 3 5 1 1 | 19 19 | 3817 | 0.012351 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | 3828 | 0.007119 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | 3790 | -0.008423 |
| 6 4 1 3 | 8 3 1 1 | 8 30 | 4246 | -0.012351 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | 4235 | -0.007119 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.014846 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | 4401 | 0.011195 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | 4347 | -0.008476 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | 4599 | -0.008312 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | 4607 | 0.007680 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | 4613 | 0.010108 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | 4920 | 0.008593 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.033107 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | 4934 | 0.010705 |
| 7 3 1 1 | 5 3 2 2 | 13 10 | 4971 | 0.010645 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | 4618 | -0.010108 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | 0.027454 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | 4630 | 0.010537 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | 4958 | 0.006976 |
| 5 4 3 2 | 4 2 1 1 | 23 16 | 5221 | -0.012351 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | 5226 | 0.007119 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | 5411 | -0.008423 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | 5449 | -0.007119 |
| 7 1 1 3 | 8 5 2 1 | 16 22 | 5454 | 0.012351 |
| 8 1 2 3 | 2 4 1 1 | 18 21 | 5416 | 0.008423 |
| 5 1 3 3 | 1 2 1 1 | 20 19 | 5338 | -0.006862 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.014846 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | 5921 | 0.011195 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | 5870 | -0.008476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197151
Printed all double excitations greater than 0.006728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8200 %
Double Excitation Contribution : 5.1800 %
||T1||/||T2|| : 4.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.946716 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.060421 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.052295 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.090813 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.090813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045519
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3767035801 10.2506258515
2 0.4178142575 11.3693042898
3 0.6709899979 18.2585666347
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.952704288520366
@@ 5 2 -108.911593611104180
@@ 5 3 -108.658417870698486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5318 %
Double Excitation Contribution (+/-): 0.1458 % / 0.3224 %
||T1||/||T2|| : 14.5807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.680541 |
| 7 3 | 1 1 | 37 | | 0.680541 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.002824 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.002824 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003827 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003827 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | -0.003892 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | 0.003900 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009599 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.004224 |
| 5 2 1 2 | 9 2 1 1 | 9 28 | (-) 1548 | 0.003919 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.003121 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.003367 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005054 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | 0.002800 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003632 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | -0.002966 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.005226 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003389 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004364 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003348 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004152 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.002839 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.011724 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | -0.003503 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002800 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003632 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002966 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003348 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004152 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002839 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.005226 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003389 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004364 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003339 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (+) 2135 | -0.002883 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009599 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.009745 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | -0.004224 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (-) 1973 | 0.003919 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007943 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003665 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | -0.003367 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004414 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003514 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.011724 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003892 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003900 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003503 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005054 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003121 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003534 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004096 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003534 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004096 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003822 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.002904 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.002908 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.003612 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.002826 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.005889 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.005889 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.008595 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.002927 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.008595 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.002927 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | -0.002806 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.004429 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.003254 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.003187 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | 0.002880 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | 0.003145 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005080 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.003492 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.008389 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | 0.003380 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004949 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004403 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.006844 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.008389 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007594 |
| 2 4 5 3 | 2 3 1 1 | 35 30 | (+) 4273 | 0.002845 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.003492 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.003939 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | -0.003091 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003822 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002904 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002908 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003612 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002826 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.008595 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005889 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.002927 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008595 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002927 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004429 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003254 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002806 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003187 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.005889 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.008389 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.003492 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.002880 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005080 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007594 |
| 7 1 1 3 | 3 9 1 1 | 3 26 | (+) 5601 | -0.002845 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003492 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003380 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004949 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004403 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.006844 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008389 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003145 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003939 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003091 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003632 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003632 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.009745 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007943 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003665 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004414 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003514 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003339 |
| 4 2 5 3 | 3 3 1 1 | 25 16 | (+) 6518 | 0.002883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.002737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5069 %
Double Excitation Contribution (+/-): 0.1215 % / 0.3716 %
||T1||/||T2|| : 14.2054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685905 |
| 7 3 | 1 1 | 37 | | 0.685905 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004069 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004069 |
| 5 2 1 2 | 1 2 1 1 | 1 28 | (-) 1540 | 0.003960 |
| 5 2 1 2 | 2 2 1 1 | 2 28 | (-) 1541 | -0.003961 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.011680 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004052 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003097 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.003870 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.009515 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004200 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.004914 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.004752 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002969 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.002889 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.003884 |
| 6 2 2 2 | 4 1 1 1 | 32 27 | (+) 1514 | -0.002949 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003809 |
| 6 2 2 2 | 6 1 1 1 | 34 27 | (+) 1516 | 0.002978 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003285 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.004806 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003773 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004413 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003608 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004794 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.002982 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012052 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.002856 |
| 1 2 5 2 | 11 2 1 1 | 55 28 | (-) 1594 | 0.003664 |
| 1 2 5 2 | 11 4 1 1 | 55 30 | (-) 1708 | -0.002970 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003490 |
| 5 3 1 3 | 8 2 1 1 | 8 35 | (+) 1946 | 0.002949 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003809 |
| 5 3 1 3 | 10 2 1 1 | 10 35 | (+) 1948 | -0.002978 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003608 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004794 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.002982 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003285 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.004806 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003773 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004413 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.002856 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.003884 |
| 5 3 1 3 | 10 5 2 1 | 24 38 | (-) 2133 | 0.002970 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003490 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.008742 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.005503 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.011680 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.004329 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.009515 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | 0.003839 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004200 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.004914 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004052 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012052 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | (-) 1979 | -0.003960 |
| 7 3 3 3 | 6 2 1 1 | 42 35 | (-) 1980 | 0.003961 |
| 7 3 3 3 | 2 3 1 1 | 38 36 | (-) 2033 | -0.003664 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004752 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003097 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.003870 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.002969 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.002889 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.002975 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.003974 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.002975 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.003974 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.003897 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.002946 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.002983 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.003649 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.002888 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.005642 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.008608 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.002939 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004673 |
| 5 2 2 1 | 10 1 1 2 | 26 8 | (+) 3384 | 0.002907 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.004594 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.003394 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.003253 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.002815 |
| 6 1 1 2 | 7 3 2 1 | 15 17 | (+) 3733 | -0.003015 |
| 6 1 1 2 | 6 4 1 1 | 6 18 | (+) 3764 | -0.003102 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005205 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003589 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.003429 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.005158 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.008046 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.003366 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.005724 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.002946 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004468 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.007335 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003703 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.003865 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (+) 4385 | 0.003145 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003897 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.002946 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.002983 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.003649 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.002888 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004673 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.002815 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.005642 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.008608 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.002939 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.004594 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.003394 |
| 5 3 3 1 | 7 1 1 2 | 26 8 | (+) 4904 | -0.002907 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.003253 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003703 |
| 7 1 1 3 | 1 3 2 1 | 9 20 | (+) 5367 | 0.003015 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005205 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (+) 5411 | -0.003146 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.005158 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003589 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.003429 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | 0.003366 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005724 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004468 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.007335 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.008046 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.002946 |
| 3 1 5 3 | 7 3 1 1 | 40 20 | (+) 5398 | 0.003102 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.003865 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (+) 5908 | -0.003145 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004373 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.004433 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.002814 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.003123 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.003676 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.003925 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.004509 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004373 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.004433 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.002814 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.003123 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.008742 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.005503 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.004329 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003839 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.003676 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.003925 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.004509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.002809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8211 %
Double Excitation Contribution (+/-): 0.3739 % / 0.8050 %
||T1||/||T2|| : 9.1557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.245577 |
| 5 1 | 1 2 | 15 | | 0.931535 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.037190 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.037190 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (+) 3717 | -0.024382 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (+) 5351 | -0.024382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021715
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4042979441 11.0015066915
2 0.8083028551 21.9950395493
3 0.8484037564 23.0862405793
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.925109924554093
@@ 6 2 -108.521105013483435
@@ 6 3 -108.481004112274903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.105247 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.083367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5403 %
Double Excitation Contribution : 3.4597 %
||T1||/||T2|| : 5.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.976206 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 2 1 | 16 25 | 1384 | -0.041448 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.044699 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.058908 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.053176 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.059523 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.057451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6773 %
Double Excitation Contribution : 5.3227 %
||T1||/||T2|| : 4.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.965252 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.097330 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.096570 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | -0.058261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046142
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530720268 9.6075785759
2 0.7920788761 21.5535626211
3 0.8403908040 22.8681970533
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.976335841796526
@@ 6 2 -108.537328992566259
@@ 6 3 -108.489017064657432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9426 %
Double Excitation Contribution (+/-): 0.3048 % / 0.7527 %
||T1||/||T2|| : 9.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.972800 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.029063 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.040194 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.028938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.3109 % / 0.7485 %
||T1||/||T2|| : 9.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.256624 |
| 5 2 | 1 1 | 17 | | 0.941050 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027972 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025062 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.027154 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4350 %
Double Excitation Contribution (+/-): 0.4274 % / 1.1375 %
||T1||/||T2|| : 7.9309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.927971 |
| 5 2 | 1 1 | 17 | | -0.286244 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | (+) 1376 | 0.031807 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.044385 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | 0.034503 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.043019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025020
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4042979441 11.0015066915
2 0.8083028551 21.9950395493
3 0.8484037564 23.0862405793
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.925109924554079
@@ 7 2 -108.521105013483435
@@ 7 3 -108.481004112274860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7076 %
Double Excitation Contribution : 4.2924 %
||T1||/||T2|| : 4.7220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.960353 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 5 1 2 | 12 12 | 639 | -0.046786 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.083367 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.105247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.195661
Printed all double excitations greater than 0.041436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5403 %
Double Excitation Contribution : 3.4597 %
||T1||/||T2|| : 5.2824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.976206 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.044699 |
| 1 1 5 3 | 13 2 1 1 | 57 19 | 1083 | -0.041448 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.057451 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.053176 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.058908 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.059523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6773 %
Double Excitation Contribution : 5.3227 %
||T1||/||T2|| : 4.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.965252 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.096570 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | -0.058261 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.097330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.194604
Printed all double excitations greater than 0.046142
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530720268 9.6075785759
2 0.7920788761 21.5535626211
3 0.8403908040 22.8681970533
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.976335841796526
@@ 7 2 -108.537328992566245
@@ 7 3 -108.489017064657403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9426 %
Double Excitation Contribution (+/-): 0.3048 % / 0.7527 %
||T1||/||T2|| : 9.6731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.972800 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.028938 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.040194 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.029063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9406 %
Double Excitation Contribution (+/-): 0.3109 % / 0.7485 %
||T1||/||T2|| : 9.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.256624 |
| 5 3 | 1 1 | 20 | | 0.941050 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.027154 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024062 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025062 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4350 %
Double Excitation Contribution (+/-): 0.4274 % / 1.1375 %
||T1||/||T2|| : 7.9309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.927971 |
| 5 3 | 1 1 | 20 | | -0.286244 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | 0.034503 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.043019 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (+) 1072 | 0.031807 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.044385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198429
Printed all double excitations greater than 0.025020
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4551063355 12.3840733517
2 0.4731891870 12.8761327709
3 1.0267647129 27.9396890958
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.874301533123955
@@ 8 2 -108.856218681645984
@@ 8 3 -108.302643155730479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2117 %
Double Excitation Contribution : 1.7883 %
||T1||/||T2|| : 7.4108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.685960 |
| 7 2 | 1 1 | 7 | | 0.685974 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.008978 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.006383 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.011877 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.015301 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.007383 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008274 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007241 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.020214 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006510 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.007383 |
| 6 3 2 2 | 7 6 1 1 | 35 12 | 662 | 0.005656 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008274 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.009167 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.009781 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007713 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.008454 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009049 |
| 1 3 5 2 | 12 6 1 1 | 56 12 | 683 | -0.005516 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.008453 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009049 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | 860 | 0.005516 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.009782 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007713 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.008085 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.008978 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.006383 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007245 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.020215 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006510 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.007384 |
| 7 2 3 3 | 5 2 1 1 | 41 15 | 839 | -0.005656 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.011874 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.015300 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.007384 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.009167 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | 1019 | -0.005977 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.008085 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | 1026 | 0.005977 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007960 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.006056 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006073 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007566 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.005899 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018119 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.005363 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.012446 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.005999 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018119 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.005363 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.005999 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009591 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.007122 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.006720 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.012446 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | 2042 | -0.005400 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.017358 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.010267 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.010268 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.007020 |
| 5 1 2 3 | 13 12 1 1 | 29 29 | 2460 | 0.005400 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.017358 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.007019 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.008007 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007960 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.006056 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006073 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007567 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.005899 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.012446 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.012447 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018120 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.005363 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.005999 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018120 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.005363 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.005999 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009591 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.007122 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.006720 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.010269 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | 3676 | -0.005400 |
| 8 1 2 2 | 1 2 1 1 | 17 16 | 3448 | -0.005400 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.007019 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.010269 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.017358 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.017358 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.007020 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.008006 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.008978 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.015084 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.011888 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.007383 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.012412 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010195 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.010451 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.006974 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.007383 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.005434 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.013740 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.006383 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.006059 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006651 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.007883 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.009167 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009970 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009309 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.005917 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010000 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.006117 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.005353 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.005936 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.008978 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.010453 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.006974 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.007383 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010196 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.006383 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.015086 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.011888 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.007383 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006652 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.006059 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.007882 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.009167 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009969 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009308 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.005916 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.009999 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.006117 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.005935 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.013739 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.012410 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.005434 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.005353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198204
Printed all double excitations greater than 0.005349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8809 %
Double Excitation Contribution : 2.1191 %
||T1||/||T2|| : 6.7963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687677 |
| 7 2 | 1 1 | 7 | | 0.687675 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.034301 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.034301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9207 %
Double Excitation Contribution : 4.0793 %
||T1||/||T2|| : 4.8491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.680247 |
| 7 2 | 2 1 | 8 | | 0.680561 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.048600 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.048617 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.041009 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.046504 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.046485 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195878
Printed all double excitations greater than 0.040395
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4178148162 11.3693194924
2 0.4542140035 12.3597917619
3 1.0134815865 27.5782368387
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.911593052419576
@@ 8 2 -108.875193865159872
@@ 8 3 -108.315926282174871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5069 %
Double Excitation Contribution (+/-): 0.1215 % / 0.3716 %
||T1||/||T2|| : 14.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685919 |
| 7 2 | 1 1 | 7 | | 0.685891 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003809 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.005097 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.007081 |
| 5 3 1 2 | 12 6 2 1 | 26 12 | (-) 653 | 0.002813 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004069 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.006082 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008561 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | (-) 660 | 0.002960 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004069 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003277 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003634 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.004659 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004230 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.004658 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.003840 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004230 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003277 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003634 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.003974 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003810 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.008739 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.006080 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.005503 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008560 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.004329 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (-) 837 | 0.002961 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.005098 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.007081 |
| 1 2 5 3 | 2 2 1 1 | 46 15 | (-) 844 | 0.002813 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.002975 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.003974 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.002975 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.003898 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.002947 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.002982 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003649 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.002888 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008610 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.002814 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.002938 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004674 |
| 5 3 2 1 | 10 1 1 2 | 26 8 | (+) 1617 | -0.002908 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.004594 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.003396 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.003253 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005642 |
| 6 4 1 2 | 7 3 2 1 | 15 17 | (+) 1966 | 0.003015 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.003365 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.005722 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.002947 |
| 6 1 1 3 | 6 1 1 1 | 6 18 | (+) 1997 | 0.003102 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005206 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.008047 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.005159 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003704 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.003926 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004468 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.007337 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003589 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.003428 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003866 |
| 5 7 2 5 | 14 3 1 1 | 30 33 | (+) 2621 | -0.003145 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.003898 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.002947 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.002982 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003649 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.002888 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005642 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004674 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008610 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.002938 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.004594 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.003395 |
| 5 2 3 1 | 7 1 1 2 | 26 8 | (+) 3137 | -0.002908 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.003253 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.002814 |
| 7 1 1 2 | 1 6 2 1 | 9 20 | (+) 3600 | 0.003015 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005206 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | -0.003147 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.005160 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003589 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.003364 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.005723 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004469 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.007337 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003704 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.003926 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.008047 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.003429 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.002946 |
| 3 1 5 2 | 7 6 1 1 | 40 20 | (+) 3631 | 0.003102 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003866 |
| 5 6 3 5 | 8 3 1 1 | 27 33 | (+) 4138 | -0.003145 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.002950 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004374 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004434 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.002979 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.008077 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.004329 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004517 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003607 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004792 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.004842 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.003393 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003675 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.006579 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.002814 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003123 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.002982 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003095 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003871 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.004510 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003285 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004806 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003774 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004414 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.002856 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004753 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.002970 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.002889 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.002949 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004374 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004434 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.002978 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.008739 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.004841 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.005504 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.003392 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.004329 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003676 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003606 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004791 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.002814 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003123 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.008076 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.004329 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003094 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.002982 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003871 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.004510 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003285 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004806 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003773 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004413 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.002856 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004752 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.002969 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.002889 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.006578 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | 0.003840 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199506
Printed all double excitations greater than 0.002809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3431 %
Double Excitation Contribution (+/-): 0.1510 % / 0.5059 %
||T1||/||T2|| : 12.2974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.689847 |
| 7 2 | 1 1 | 7 | | -0.689825 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.016820 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.016820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199342
Printed all double excitations greater than 0.016210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8433 %
Double Excitation Contribution (+/-): 0.2537 % / 0.9030 %
||T1||/||T2|| : 9.2441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.683795 |
| 7 2 | 2 1 | 8 | | 0.683775 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.015908 |
| 6 3 2 2 | 5 1 1 1 | 33 7 | (-) 375 | -0.004934 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.019994 |
| 7 3 3 2 | 4 1 1 1 | 40 7 | (-) 382 | -0.004934 |
| 7 3 3 2 | 5 6 1 1 | 41 12 | (+) 668 | -0.004772 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.007516 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.008297 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | 0.017785 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.008297 |
| 5 2 1 3 | 5 3 1 1 | 5 16 | (+) 860 | 0.005798 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.007516 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.019992 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.015910 |
| 1 2 5 3 | 10 2 1 1 | 54 15 | (+) 852 | -0.004772 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.007414 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | (-) 1633 | 0.007136 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.009348 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.009580 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | (-) 1369 | 0.006496 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.005283 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.009969 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005283 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.005587 |
| 6 4 1 2 | 6 3 2 1 | 14 17 | (+) 1965 | -0.004868 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.004494 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.008051 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | 0.007944 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (-) 1988 | 0.007862 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.005199 |
| 8 7 3 5 | 2 2 1 1 | 32 32 | (+) 2583 | 0.005029 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | (-) 2886 | -0.006495 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.009347 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.009580 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.005588 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.007413 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.009968 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | (-) 3150 | 0.007135 |
| 7 1 1 2 | 8 6 1 1 | 8 20 | (+) 3599 | -0.004869 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (+) 3570 | 0.005714 |
| 8 1 2 2 | 1 6 1 1 | 17 20 | (+) 3608 | -0.006958 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.004495 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.008050 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (-) 3622 | 0.007863 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.005200 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | 0.007944 |
| 5 6 3 5 | 10 2 1 1 | 29 32 | (+) 4100 | 0.005028 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017075 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | 0.014901 |
| 8 1 1 1 | 3 4 2 2 | 6 17 | (-) 4757 | 0.004831 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.005692 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.012743 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009970 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015073 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.019585 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.004747 |
| 7 1 2 1 | 1 3 1 2 | 7 16 | (+) 4733 | -0.004562 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | 0.012657 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.004479 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.006087 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014596 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.006409 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.004520 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005448 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.006088 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005771 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | -0.008464 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | 0.010635 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (+) 4747 | 0.004322 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.009414 |
| 6 1 3 1 | 7 4 1 2 | 21 17 | (-) 4772 | -0.005048 |
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004423 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.005449 |
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004423 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.019586 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.004748 |
| 7 2 2 2 | 8 7 1 1 | 14 33 | (+) 5165 | -0.004562 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.005692 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.012743 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009971 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015073 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017075 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014597 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.004479 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.006087 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.006410 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | 0.004520 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | -0.006088 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.005772 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | -0.008464 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | 0.010636 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (+) 5179 | 0.004322 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.009415 |
| 8 3 1 3 | 3 2 1 1 | 3 35 | (-) 5204 | -0.005048 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.017785 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | 0.012658 |
| 7 3 2 3 | 8 1 1 1 | 14 34 | (+) 5190 | -0.005798 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | 0.014902 |
| 6 3 3 3 | 6 1 1 1 | 20 34 | (-) 5196 | 0.004832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.004302
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3294078686265607
Iter. 1: Coupled cluster CCSD energy : -109.3206749830352607
Iter. 2: Coupled cluster CCSD energy : -109.3279579039324148
Iter. 3: Coupled cluster CCSD energy : -109.3289895793129887
Iter. 4: Coupled cluster CCSD energy : -109.3292704355026359
Iter. 5: Coupled cluster CCSD energy : -109.3293113709531070
Iter. 6: Coupled cluster CCSD energy : -109.3293182121524012
Iter. 7: Coupled cluster CCSD energy : -109.3293197456827812
Iter. 8: Coupled cluster CCSD energy : -109.3293198122861298
Iter. 9: Coupled cluster CCSD energy : -109.3293197917020194
Iter. 10: Coupled cluster CCSD energy : -109.3293197930599234
CCSD energy converged to within 0.10D-07 is -109.329319793060
Final 2-norm of the CC vector function: 3.75328754D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3294078686
Total CCSD energy: -109.3293197931
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6903336478 18.7849341242
2 0.7801060813 21.2277663016
3 0.8296790198 22.5767145793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.638986145227506
@@ 1 2 -108.549213711803404
@@ 1 3 -108.499640773236990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0012 %
Double Excitation Contribution : 5.9988 %
||T1||/||T2|| : 3.9585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.958121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.051830 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.050926 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.050926 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.092148 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.092148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193908
Printed all double excitations greater than 0.048985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0953 %
Double Excitation Contribution : 5.9047 %
||T1||/||T2|| : 3.9920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.650694 |
| 2 2 | 1 1 | 27 | | -0.335685 |
| 3 3 | 1 1 | 34 | | -0.335685 |
| 5 5 | 1 1 | 41 | | 0.533120 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.056876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194006
Printed all double excitations greater than 0.048599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6271 %
Double Excitation Contribution : 9.3729 %
||T1||/||T2|| : 3.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.617363 |
| 5 5 | 1 1 | 41 | | 0.719726 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.109539 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.109539 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | -0.078350 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | -0.078350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.190397
Printed all double excitations greater than 0.061230
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6375779929 17.3493797297
2 0.7387753004 20.1030985438
3 0.7902866237 21.5047929547
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.691741800118706
@@ 1 2 -108.590544492666510
@@ 1 3 -108.539033169315928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3340 % / 1.0685 %
||T1||/||T2|| : 8.3845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.951781 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.041932 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.041932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.2114 % / 1.1099 %
||T1||/||T2|| : 8.6419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.739115 |
| 5 5 | 1 1 | 41 | | -0.617072 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.024447 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.024447 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.023130 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.023130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.3194 % / 0.7875 %
||T1||/||T2|| : 9.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.679111 |
| 3 3 | 1 1 | 34 | | 0.679111 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.025948 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.021272 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.021272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5355146918 14.5720960298
2 0.7432243913 20.2241644661
3 0.7546050004 20.5338465916
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.793805101219291
@@ 2 2 -108.586095401751763
@@ 2 3 -108.574714792698515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5057 %
Double Excitation Contribution : 10.4943 %
||T1||/||T2|| : 2.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.929226 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.207449 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.120909 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.085194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189215
Printed all double excitations greater than 0.064790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9821 %
Double Excitation Contribution : 4.0179 %
||T1||/||T2|| : 4.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.967758 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.071473 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.048800 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.045038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9396 %
Double Excitation Contribution : 6.0604 %
||T1||/||T2|| : 3.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.214775 |
| 2 1 | 1 2 | 8 | | 0.940591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.082738 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.084408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4430421774 12.0557909116
2 0.7134832224 19.4148660909
3 0.7476320387 20.3441026522
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.886277615617004
@@ 2 2 -108.615836570701759
@@ 2 3 -108.581687754378393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3512 %
Double Excitation Contribution (+/-): 0.2318 % / 1.4170 %
||T1||/||T2|| : 7.7233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.967089 |
| 6 5 | 2 1 | 32 | | 0.202544 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.035024 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.030319 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.062508 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.027084 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.030049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8864 %
Double Excitation Contribution (+/-): 0.2769 % / 0.8367 %
||T1||/||T2|| : 9.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.853923 |
| 2 1 | 1 2 | 8 | | 0.489534 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.021771 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.022663 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.025561 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.024438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9936 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7343 %
||T1||/||T2|| : 6.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.478581 |
| 2 1 | 1 2 | 8 | | 0.858403 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 6 4 2 1 | 13 44 | (-) 1647 | 0.033660 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.036753 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.035293 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.038572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028329
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5355146918 14.5720960298
2 0.7432243913 20.2241644661
3 0.7546050004 20.5338465916
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.793805101219291
@@ 3 2 -108.586095401751777
@@ 3 3 -108.574714792698515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5057 %
Double Excitation Contribution : 10.4943 %
||T1||/||T2|| : 2.9204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.929226 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.120909 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.207449 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.085194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.189215
Printed all double excitations greater than 0.064790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9821 %
Double Excitation Contribution : 4.0179 %
||T1||/||T2|| : 4.8876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.967758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.071473 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.048800 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.045038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9396 %
Double Excitation Contribution : 6.0604 %
||T1||/||T2|| : 3.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.214775 |
| 3 1 | 1 2 | 8 | | 0.940591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.067252 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | -0.050482 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.084408 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.082738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.193845
Printed all double excitations greater than 0.049236
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4430421774 12.0557909116
2 0.7134832224 19.4148660909
3 0.7476320387 20.3441026522
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.886277615617004
@@ 3 2 -108.615836570701759
@@ 3 3 -108.581687754378393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3512 %
Double Excitation Contribution (+/-): 0.2318 % / 1.4170 %
||T1||/||T2|| : 7.7233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.967089 |
| 7 5 | 2 1 | 32 | | 0.202544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.062508 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.035024 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.027084 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.030319 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.030049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8864 %
Double Excitation Contribution (+/-): 0.2769 % / 0.8367 %
||T1||/||T2|| : 9.4234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.853923 |
| 3 1 | 1 2 | 8 | | 0.489534 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.021771 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.022663 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.025561 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.024438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198883
Printed all double excitations greater than 0.021105
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9936 %
Double Excitation Contribution (+/-): 0.2721 % / 1.7343 %
||T1||/||T2|| : 6.9886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.478581 |
| 3 1 | 1 2 | 8 | | 0.858403 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 3 4 1 1 | 20 44 | (-) 1654 | 0.033660 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.032271 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.036753 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.038572 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.035293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028329
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8175632075 22.2470265548
2 0.8228597221 22.3911520503
3 0.9008660255 24.5138115412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.511756585576705
@@ 4 2 -108.506460070910435
@@ 4 3 -108.428453767574069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4573 %
Double Excitation Contribution : 5.5427 %
||T1||/||T2|| : 4.1282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.686140 |
| 3 2 | 1 1 | 7 | | 0.686140 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.049540 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.051208 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.049540 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.051208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194378
Printed all double excitations greater than 0.047086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2490 %
Double Excitation Contribution : 4.7510 %
||T1||/||T2|| : 4.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.689092 |
| 3 2 | 1 1 | 7 | | 0.689092 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 9 1 | 9 | 0.009206 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | 275 | 0.012088 |
| 3 2 1 1 | 1 2 1 2 | 1 9 | 305 | -0.009206 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | 312 | -0.012088 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | 17 | 0.016787 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | 281 | -0.010862 |
| 4 2 2 1 | 3 1 1 2 | 17 8 | 283 | 0.010118 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | 28 | 0.016787 |
| 1 2 3 1 | 11 1 1 2 | 28 8 | 294 | 0.010118 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | 31 | 0.024980 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | 32 | 0.012867 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | 297 | 0.031719 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | 298 | 0.011661 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | 533 | -0.016787 |
| 3 1 1 2 | 1 1 2 1 | 8 15 | 540 | -0.010118 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | 654 | 0.010862 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | 723 | 0.016787 |
| 3 1 1 2 | 1 6 2 1 | 8 20 | 730 | 0.010118 |
| 4 1 2 2 | 1 1 1 1 | 15 15 | 547 | -0.017692 |
| 4 1 2 2 | 3 4 1 1 | 17 18 | 663 | 0.017692 |
| 4 1 2 2 | 1 6 1 1 | 15 20 | 737 | 0.017692 |
| 1 1 3 2 | 11 4 1 1 | 28 18 | 674 | 0.017692 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | 677 | 0.036429 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | 1141 | -0.024980 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | 1148 | -0.031719 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | 1179 | -0.012867 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | 1186 | -0.011661 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | 1155 | -0.036429 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | 1471 | -0.010572 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | 1769 | -0.009749 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | 1771 | 0.010572 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.035923 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | 1813 | 0.009040 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | 1478 | 0.010572 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | 1796 | -0.009839 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.035923 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | -0.023004 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | 1783 | -0.023562 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | 1786 | 0.011261 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | -0.025858 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | 1810 | 0.010533 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | 1811 | 0.011502 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | 1812 | -0.010072 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.023004 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | 2161 | 0.023562 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | 2181 | 0.009839 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | 2147 | 0.009749 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | 2164 | -0.011261 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.025858 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | 2188 | -0.010533 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | 2189 | -0.011502 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | 2190 | -0.010072 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | 2191 | -0.009040 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | 2149 | 0.010572 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.035923 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.035923 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | 2551 | -0.010072 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | 2558 | 0.010072 |
| 8 6 2 1 | 1 1 1 2 | 17 9 | 3023 | -0.016331 |
| 8 6 2 1 | 2 1 1 2 | 18 9 | 3024 | 0.013571 |
| 3 6 5 1 | 1 1 1 1 | 34 1 | 2720 | -0.014673 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | 2760 | -0.008896 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | 3040 | -0.033360 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | 3080 | -0.012866 |
| 7 5 1 2 | 1 4 2 1 | 9 20 | 3455 | 0.016331 |
| 7 5 1 2 | 1 5 2 1 | 9 21 | 3495 | -0.013571 |
| 3 5 5 2 | 1 1 1 1 | 34 17 | 3360 | -0.009378 |
| 3 5 5 2 | 1 4 1 1 | 34 20 | 3480 | 0.009871 |
| 3 5 5 2 | 1 6 1 1 | 34 22 | 3560 | -0.009187 |
| 3 5 5 2 | 1 7 1 1 | 34 23 | 3600 | -0.009378 |
| 7 2 1 5 | 1 1 1 1 | 1 34 | 4007 | 0.014673 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | 4008 | 0.008896 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | 4015 | 0.033360 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | 4016 | 0.012866 |
| 8 2 2 5 | 1 1 1 1 | 17 34 | 4023 | -0.009871 |
| 8 2 2 5 | 3 1 1 1 | 19 34 | 4025 | 0.009187 |
| 5 2 3 5 | 1 1 1 1 | 20 34 | 4026 | -0.009378 |
| 5 2 3 5 | 12 1 1 1 | 31 34 | 4037 | 0.009378 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | 4041 | 0.013426 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | 4080 | -0.013426 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.032867 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | 4666 | 0.019090 |
| 8 5 1 1 | 3 4 1 2 | 3 18 | 4714 | 0.037005 |
| 8 5 1 1 | 1 4 2 2 | 4 18 | 4715 | 0.017010 |
| 7 5 2 1 | 1 1 1 2 | 7 15 | 4643 | -0.014741 |
| 7 5 2 1 | 6 2 1 2 | 12 16 | 4673 | -0.012188 |
| 7 5 2 1 | 7 2 1 2 | 13 16 | 4674 | -0.009168 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.041158 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | 4723 | 0.017010 |
| 7 5 2 1 | 4 6 1 2 | 10 20 | 4771 | 0.009677 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.032867 |
| 6 5 3 1 | 8 1 1 2 | 22 15 | 4658 | 0.023243 |
| 6 5 3 1 | 4 6 1 2 | 18 20 | 4779 | 0.010469 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.032867 |
| 8 6 1 2 | 3 6 1 1 | 3 34 | 5114 | -0.019090 |
| 7 6 2 2 | 7 5 1 1 | 13 33 | 5099 | 0.014741 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.032867 |
| 7 6 2 2 | 5 6 1 1 | 11 34 | 5122 | -0.023243 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | -0.041158 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | 5171 | -0.017010 |
| 6 6 3 2 | 4 6 1 1 | 18 34 | 5129 | 0.012188 |
| 6 6 3 2 | 5 6 1 1 | 19 34 | 5130 | 0.009168 |
| 6 6 3 2 | 3 8 1 1 | 17 36 | 5178 | -0.037005 |
| 6 6 3 2 | 4 8 1 1 | 18 36 | 5179 | -0.017010 |
| 6 7 3 3 | 2 2 1 1 | 16 38 | 5227 | -0.010469 |
| 4 7 5 3 | 2 2 1 1 | 24 38 | 5235 | -0.009677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.008719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5385 %
Double Excitation Contribution : 98.4615 %
||T1||/||T2|| : 0.1250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | -0.115148 |
| 8 5 | 1 1 | 21 | | 0.039661 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.444883 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.840547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.024807
Printed all double excitations greater than 0.198456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8062604326 21.9394624041
2 0.8227865391 22.3891606395
3 0.9287303810 25.2720392240
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.523059360483799
@@ 4 2 -108.506533253911869
@@ 4 3 -108.400589412091733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6935 %
Double Excitation Contribution (+/-): 0.1842 % / 1.1222 %
||T1||/||T2|| : 8.6915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.701157 |
| 3 2 | 1 1 | 7 | | 0.701157 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.025487 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.024075 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.025487 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.024075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198689
Printed all double excitations greater than 0.022860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4273 %
Double Excitation Contribution (+/-): 0.2044 % / 1.3683 %
||T1||/||T2|| : 7.9110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.700501 |
| 3 2 | 1 1 | 7 | | 0.700501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.031895 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.027806 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.031895 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.027806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7462 %
Double Excitation Contribution (+/-): 0.1126 % / 98.1413 %
||T1||/||T2|| : 0.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.089706 |
| 3 2 | 1 1 | 7 | | 0.089706 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.478117 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.443777 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.478117 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.443777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.026428
Printed all double excitations greater than 0.198246
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4616049098 12.5609085549
2 0.6404279171 17.4269301112
3 0.7145014493 19.4425734563
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.867714883217630
@@ 5 2 -108.688891875953004
@@ 5 3 -108.614818343729425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5642 %
Double Excitation Contribution : 3.4358 %
||T1||/||T2|| : 5.3014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.682362 |
| 7 3 | 1 1 | 37 | | -0.682362 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 2 1 1 | 1 28 | 1540 | -0.038629 |
| 7 3 3 3 | 5 2 1 1 | 41 35 | 1979 | 0.038629 |
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.060820 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.037124 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.060820 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.037124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0247 %
Double Excitation Contribution : 3.9753 %
||T1||/||T2|| : 4.9148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.399520 |
| 6 2 | 1 1 | 29 | | 0.607350 |
| 7 3 | 1 1 | 37 | | 0.607350 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.053156 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.053156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.195984
Printed all double excitations greater than 0.039876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1925 %
Double Excitation Contribution : 5.8075 %
||T1||/||T2|| : 4.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.934847 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.054489 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.069922 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.060316 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.083945 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.083945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.194106
Printed all double excitations greater than 0.048198
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633669965 9.8877189509
2 0.4079709368 11.1014539081
3 0.6711126077 18.2619030176
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.965952796561965
@@ 5 2 -108.921348856248741
@@ 5 3 -108.658207185312676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4268 %
Double Excitation Contribution (+/-): 0.1454 % / 0.4278 %
||T1||/||T2|| : 13.1703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.679569 |
| 7 3 | 1 1 | 37 | | 0.679569 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 3 2 1 | 21 3 | (-) 135 | 0.003087 |
| 5 1 1 1 | 14 3 2 1 | 28 3 | (-) 142 | 0.003087 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003144 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.003999 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.003999 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003144 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.007980 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004112 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.005801 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003330 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003162 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003763 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003559 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006368 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003489 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004652 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.003827 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003351 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.010924 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003162 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003763 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.003827 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003351 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003559 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006368 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003489 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003162 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003386 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.007980 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010262 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007544 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003811 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004274 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003525 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010924 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005801 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004112 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003330 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003162 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003777 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004445 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003777 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004445 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.003959 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003370 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003284 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004078 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003228 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003455 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008212 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008212 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010211 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003266 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010211 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003266 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003455 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005177 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004267 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004430 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.004837 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005098 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004040 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.010653 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.008637 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003155 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004521 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004114 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009178 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003437 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003382 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.010653 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003382 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007587 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004040 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005223 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.003959 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003370 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003284 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004078 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003228 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010211 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003455 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004837 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008212 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003266 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003455 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010211 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003266 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005177 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004267 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004430 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008212 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.010653 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003382 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004040 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005098 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007587 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004040 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.008637 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004114 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009178 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003437 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010653 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003382 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003155 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004521 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005223 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003763 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003763 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010262 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007544 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003811 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004274 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003525 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.003028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3895 %
Double Excitation Contribution (+/-): 0.1031 % / 0.5074 %
||T1||/||T2|| : 12.7596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.684942 |
| 7 3 | 1 1 | 37 | | 0.684942 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004113 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004113 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013392 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004521 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.004886 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010359 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004808 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005116 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005404 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003672 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003442 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004354 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003717 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003570 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006083 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.003786 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004396 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.004970 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003674 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.010934 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003274 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003369 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003717 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004970 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003674 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003570 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006083 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003786 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004396 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003274 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004354 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003369 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.005734 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004002 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013392 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010359 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004808 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005116 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004521 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.010934 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005404 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004886 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003672 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003442 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.003173 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004102 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003173 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004102 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004094 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003422 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003416 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004044 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003361 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003510 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008166 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010458 |
| 5 2 2 1 | 5 1 1 1 | 21 1 | (-) 3099 | -0.003185 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003322 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.004944 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005126 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004455 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004617 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.004933 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005032 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003620 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004009 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006183 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010468 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003161 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.009208 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003295 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.004679 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004195 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.009438 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003464 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003308 |
| 5 4 2 3 | 13 2 1 1 | 29 29 | (-) 4227 | 0.003168 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.003925 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005138 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004094 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003422 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003416 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004044 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003361 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.004944 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.004933 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008166 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003510 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010458 |
| 5 3 3 1 | 5 1 1 1 | 24 1 | (-) 4622 | -0.003185 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003322 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005126 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004455 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004617 |
| 8 4 2 2 | 1 2 1 1 | 17 16 | (-) 5215 | -0.003168 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.003925 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005032 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006183 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003620 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003161 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004009 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009208 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004195 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009438 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003464 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010468 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003308 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003295 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004679 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005138 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004509 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.005977 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003375 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005025 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004440 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004951 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004031 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.006710 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003346 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004509 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.005977 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003375 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005025 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.005734 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004440 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004002 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003346 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004951 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004031 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.006710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.003125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6832 %
Double Excitation Contribution (+/-): 0.2458 % / 1.0710 %
||T1||/||T2|| : 8.6569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.307606 |
| 1 5 | 2 1 | 46 | | 0.215903 |
| 5 1 | 1 2 | 15 | | 0.905346 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.034325 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.034325 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.024742 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.024742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022950
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4024950078 10.9524463006
2 0.7993441960 21.7512620321
3 0.8472171416 23.0539511493
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.926824785232739
@@ 6 2 -108.529975597105775
@@ 6 3 -108.482102651462000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3380 %
Double Excitation Contribution : 5.6620 %
||T1||/||T2|| : 4.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.952871 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.135743 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.085694 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.048566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0620 %
Double Excitation Contribution : 4.9380 %
||T1||/||T2|| : 4.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.967353 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.045340 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.053120 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.046927 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.069870 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048545 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.059134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4109 %
Double Excitation Contribution : 7.5891 %
||T1||/||T2|| : 3.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.944640 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.104061 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.097070 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.062081 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.063542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055097
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3505465527 9.5388569297
2 0.7846842378 21.3523442773
3 0.8332391139 22.6735896660
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.978773240333709
@@ 6 2 -108.544635555295187
@@ 6 3 -108.496080679199366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7832 %
Double Excitation Contribution (+/-): 0.2332 % / 0.9836 %
||T1||/||T2|| : 9.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.970707 |
| 6 1 | 2 2 | 10 | | 0.202524 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.028477 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.048222 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6545 %
Double Excitation Contribution (+/-): 0.2563 % / 1.0892 %
||T1||/||T2|| : 8.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.201756 |
| 5 2 | 1 1 | 17 | | 0.953661 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.025731 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | 0.023340 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.025298 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.030002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6601 %
Double Excitation Contribution (+/-): 0.2088 % / 2.1311 %
||T1||/||T2|| : 6.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.920328 |
| 5 2 | 1 1 | 17 | | -0.223686 |
| 6 1 | 2 2 | 10 | | -0.268556 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.036486 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.048221 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.044561 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.031516 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.047998 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.036007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197646
Printed all double excitations greater than 0.030594
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4024950078 10.9524463006
2 0.7993441960 21.7512620321
3 0.8472171416 23.0539511493
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.926824785232739
@@ 7 2 -108.529975597105789
@@ 7 3 -108.482102651462000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3380 %
Double Excitation Contribution : 5.6620 %
||T1||/||T2|| : 4.0819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.952871 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.085694 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.135743 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.048566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.194255
Printed all double excitations greater than 0.047590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0620 %
Double Excitation Contribution : 4.9380 %
||T1||/||T2|| : 4.3876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.967353 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.045864 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.045340 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048545 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.059134 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.046927 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.053120 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.069870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194999
Printed all double excitations greater than 0.044443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4109 %
Double Excitation Contribution : 7.5891 %
||T1||/||T2|| : 3.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.944640 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.097070 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.104061 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.062081 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.063542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055097
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3505465527 9.5388569297
2 0.7846842378 21.3523442773
3 0.8332391139 22.6735896660
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.978773240333695
@@ 7 2 -108.544635555295187
@@ 7 3 -108.496080679199366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7832 %
Double Excitation Contribution (+/-): 0.2332 % / 0.9836 %
||T1||/||T2|| : 9.0101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.970707 |
| 7 1 | 2 2 | 10 | | 0.202524 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.026568 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.048222 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.028477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6545 %
Double Excitation Contribution (+/-): 0.2563 % / 1.0892 %
||T1||/||T2|| : 8.5627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.201756 |
| 5 3 | 1 1 | 20 | | 0.953661 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.025298 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.030002 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.025731 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | 0.023340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198650
Printed all double excitations greater than 0.023199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6601 %
Double Excitation Contribution (+/-): 0.2088 % / 2.1311 %
||T1||/||T2|| : 6.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.920328 |
| 5 3 | 1 1 | 20 | | -0.223686 |
| 7 1 | 2 2 | 10 | | -0.268556 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.044561 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.031516 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.036486 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.048221 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.036007 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.047998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197646
Printed all double excitations greater than 0.030594
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4470023988 12.1635540177
2 0.4616050348 12.5609119563
3 1.0089838461 27.4558470989
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.882317394215320
@@ 8 2 -108.867714758218469
@@ 8 3 -108.320335946921702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6020 %
Double Excitation Contribution : 2.3980 %
||T1||/||T2|| : 6.3797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.683339 |
| 7 2 | 1 1 | 7 | | 0.683339 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.011755 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010230 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.015121 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014181 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009676 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008036 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007697 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021329 |
| 6 3 2 2 | 5 6 1 1 | 33 12 | 660 | -0.006557 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009676 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008036 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.013538 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012571 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007401 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009592 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009222 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009592 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009222 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012571 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007401 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007955 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.011755 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010230 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007697 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021329 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | 837 | 0.006557 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009676 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.015121 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014181 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009676 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.013538 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007955 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008094 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007071 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.006965 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007804 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006711 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.020599 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.006312 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006510 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.016475 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006443 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.020599 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.006312 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006443 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006510 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.009794 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009045 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009260 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.016475 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006281 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006281 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.021607 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006755 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012334 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012334 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008144 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.021607 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006755 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008144 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011011 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008094 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007071 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.006965 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007804 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006711 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006510 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.016475 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.016475 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.020599 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.006312 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006443 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.020599 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.006312 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006443 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.009794 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009045 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006510 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009259 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012334 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006281 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008144 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006281 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012334 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.021607 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006755 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.021607 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006755 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008144 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011011 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.011755 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.011105 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018491 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009676 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013229 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.010956 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.011343 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009676 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006446 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016208 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010230 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007486 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.006772 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.009726 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.013538 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.012096 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.008795 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006611 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.010887 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007058 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | 4817 | 0.006340 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006820 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.011755 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.011343 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009676 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.010956 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010230 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.011104 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018491 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009676 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.006772 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007486 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.009726 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.013538 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.012096 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.008795 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006611 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.010887 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007058 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006820 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016208 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013229 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006446 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | 5242 | -0.006340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197587
Printed all double excitations greater than 0.006194
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5642 %
Double Excitation Contribution : 3.4358 %
||T1||/||T2|| : 5.3015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.682360 |
| 7 2 | 1 1 | 7 | | 0.682360 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.060816 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.037126 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.060816 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.037126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196534
Printed all double excitations greater than 0.037072
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3235 %
Double Excitation Contribution : 8.6765 %
||T1||/||T2|| : 3.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.662715 |
| 7 2 | 2 1 | 8 | | 0.662995 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.073478 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.073501 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.067569 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.077905 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.077881 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.067545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.191127
Printed all double excitations greater than 0.058912
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079714463 11.1014677709
2 0.4412965807 12.0082908083
3 0.9330764232 25.3903010498
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.921348346799931
@@ 8 2 -108.888023212348031
@@ 8 3 -108.396243369827545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3896 %
Double Excitation Contribution (+/-): 0.1031 % / 0.5074 %
||T1||/||T2|| : 12.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.684938 |
| 7 2 | 1 1 | 7 | | 0.684939 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003716 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004562 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006603 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004113 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007541 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008438 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004113 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | (-) 674 | 0.003128 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003547 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.005905 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004236 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.005905 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004236 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | (-) 865 | 0.003128 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003547 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004103 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003716 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.005737 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007541 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004002 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008438 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004562 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006603 |
| 1 2 5 3 | 6 5 1 1 | 50 18 | (-) 1019 | -0.003174 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004103 |
| 1 2 5 3 | 13 5 1 1 | 57 18 | (-) 1026 | -0.003174 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004094 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003421 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003416 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004044 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003360 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010458 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.003185 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003511 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.004930 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003322 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.004943 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005125 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004454 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004618 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008164 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003162 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.009206 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003294 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004678 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005032 |
| 6 1 1 3 | 3 2 2 1 | 11 19 | (-) 2042 | 0.003168 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010468 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003309 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006183 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.003924 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004030 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004195 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.009438 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003464 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003620 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004009 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005138 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004094 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003422 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003416 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004044 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003360 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008164 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.004943 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010458 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.003185 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003322 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005125 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004454 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003511 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004618 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.004930 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005032 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006183 |
| 7 1 1 2 | 5 8 1 1 | 5 22 | (-) 3676 | -0.003168 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003162 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003620 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.009206 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004195 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.009438 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003464 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.003924 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004030 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010469 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003309 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004009 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003294 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004678 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005138 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004509 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005978 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.007827 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006539 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.003886 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.004966 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005206 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004951 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.007797 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003376 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005025 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003674 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.004885 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006711 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003569 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006084 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.003785 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004397 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003274 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005406 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003672 |
| 6 1 3 1 | 2 6 1 2 | 16 19 | (-) 4817 | -0.003153 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003442 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004509 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005978 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.005737 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004002 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005206 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004951 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.004966 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003376 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005025 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.007827 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006539 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003674 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.004885 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.006711 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003569 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006084 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.003785 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004397 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003274 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005406 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003672 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003442 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.007797 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.003886 |
| 6 3 3 3 | 2 3 1 1 | 16 36 | (-) 5242 | -0.003153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.003125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0084 %
Double Excitation Contribution (+/-): 0.1274 % / 0.8642 %
||T1||/||T2|| : 9.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687892 |
| 7 2 | 1 1 | 7 | | -0.687893 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.030801 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.030801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9525 %
Double Excitation Contribution (+/-): 0.6759 % / 94.3717 %
||T1||/||T2|| : 0.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.161769 |
| 8 1 | 1 2 | 4 | | 0.140779 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.660535 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.660521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.044508
Printed all double excitations greater than 0.194985
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -109.3293197930599234
Iter. 1: Coupled cluster CC3 energy : -109.3458838709989323
Iter. 2: Coupled cluster CC3 energy : -109.3449943728037965
Iter. 3: Coupled cluster CC3 energy : -109.3454538702613945
Iter. 4: Coupled cluster CC3 energy : -109.3454780668904789
Iter. 5: Coupled cluster CC3 energy : -109.3454800890038570
Iter. 6: Coupled cluster CC3 energy : -109.3454819307353176
Iter. 7: Coupled cluster CC3 energy : -109.3454826793557402
Iter. 8: Coupled cluster CC3 energy : -109.3454827566219620
Iter. 9: Coupled cluster CC3 energy : -109.3454827778274421
Iter. 10: Coupled cluster CC3 energy : -109.3454827842736847
CC3 energy converged to within 0.10D-07 is -109.345482784274
Final 2-norm of the CC vector function: 1.42146895D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3293197931
Total CC3 energy: -109.3454827843
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.829679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6862236454 18.6730952688
2 0.7744120940 21.0728250272
3 0.8128278792 22.1181717162
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.659259138877545
@@ 1 2 -108.571070690255524
@@ 1 3 -108.532654905122314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9495 %
Double Excitation Contribution : 8.0505 %
||T1||/||T2|| : 3.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062644 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060674 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060674 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108778 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191781
Printed all double excitations greater than 0.056747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6014 %
Double Excitation Contribution : 9.3986 %
||T1||/||T2|| : 3.1048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.625891 |
| 2 2 | 1 1 | 27 | | -0.340065 |
| 3 3 | 1 1 | 34 | | -0.340065 |
| 5 5 | 1 1 | 41 | | 0.526970 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061314
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0763 %
Double Excitation Contribution : 45.9237 %
||T1||/||T2|| : 1.0851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.475686 |
| 5 5 | 1 1 | 41 | | 0.551971 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.177575 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.177575 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.360306 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.149207 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.360306 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.149207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.147073
Printed all double excitations greater than 0.135534
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= 0.812828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686241 18.673561
2 0.774458 21.074062
3 0.813103 22.125647
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= 0.813103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686241 18.673567
2 0.774457 21.074049
3 0.813100 22.125578
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.532382732846216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9645 %
Double Excitation Contribution : 8.0355 %
||T1||/||T2|| : 3.3830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062556 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060618 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060618 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108663 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191796
Printed all double excitations greater than 0.056694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6386 %
Double Excitation Contribution : 9.3614 %
||T1||/||T2|| : 3.1116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.626173 |
| 2 2 | 1 1 | 27 | | -0.340003 |
| 3 3 | 1 1 | 34 | | -0.340003 |
| 5 5 | 1 1 | 41 | | 0.527048 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.106341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.190409
Printed all double excitations greater than 0.061193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8846 %
Double Excitation Contribution : 45.1154 %
||T1||/||T2|| : 1.1030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.479860 |
| 5 5 | 1 1 | 41 | | 0.555766 |
+-----------------------------------------------------------------------------+
| 6 6 5 5 | 1 1 1 1 | 31 31 | 1981 | 0.175948 |
| 7 7 5 5 | 1 1 1 1 | 31 31 | 2722 | 0.175948 |
| 6 6 1 1 | 1 1 2 2 | 9 9 | 4941 | -0.355691 |
| 6 6 1 1 | 2 1 2 2 | 10 9 | 4950 | -0.147791 |
| 7 7 1 1 | 1 1 2 2 | 9 9 | 5761 | -0.355691 |
| 7 7 1 1 | 2 1 2 2 | 10 9 | 5770 | -0.147791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.148168
Printed all double excitations greater than 0.134336
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= 0.774457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686275 18.674480
2 0.774561 21.076864
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= 0.774561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686275 18.674482
2 0.774560 21.076859
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.570922451397450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9972 %
Double Excitation Contribution : 8.0028 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948355 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.062357 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060467 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060467 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.108384 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.108384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7250 %
Double Excitation Contribution : 9.2750 %
||T1||/||T2|| : 3.1276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.626776 |
| 2 2 | 1 1 | 27 | | -0.339922 |
| 3 3 | 1 1 | 34 | | -0.339922 |
| 5 5 | 1 1 | 41 | | 0.527205 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | -0.061049 |
| 6 7 3 2 | 1 1 1 1 | 15 7 | 6648 | -0.104806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190499
Printed all double excitations greater than 0.060910
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686364 18.676909
Converged root to diff. -0.000089 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.659118985053155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0741 %
Double Excitation Contribution : 7.9259 %
||T1||/||T2|| : 3.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | -0.061946 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | 1965 | 0.060150 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | 2709 | 0.060150 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | 4262 | 0.107806 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | 4270 | 0.107806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.191911
Printed all double excitations greater than 0.056306
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.790287
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6341516094 17.2561430902
2 0.7358912424 20.0246193340
3 0.7842710742 21.3411015248
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.711331174894838
@@ 1 2 -108.609591541861590
@@ 1 3 -108.561211710076080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2164 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3607 %
||T1||/||T2|| : 7.4208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948573 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048476 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3218 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4205 %
||T1||/||T2|| : 7.6542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.735382 |
| 5 5 | 1 1 | 41 | | -0.616806 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026472 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026472 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029030 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5766 %
Double Excitation Contribution (+/-): 0.4352 % / 0.9882 %
||T1||/||T2|| : 8.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.680921 |
| 3 3 | 1 1 | 34 | | 0.680921 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023861
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= 0.784271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634143 17.255902
2 0.735887 20.024514
3 0.784280 21.341350
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.561202594121440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2164 %
Double Excitation Contribution (+/-): 0.4228 % / 1.3608 %
||T1||/||T2|| : 7.4206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948590 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048478 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3218 %
Double Excitation Contribution (+/-): 0.2578 % / 1.4204 %
||T1||/||T2|| : 7.6543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.735390 |
| 5 5 | 1 1 | 41 | | -0.616820 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026471 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026471 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026837 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026837 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.029031 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.029031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5766 %
Double Excitation Contribution (+/-): 0.4352 % / 0.9882 %
||T1||/||T2|| : 8.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.680923 |
| 3 3 | 1 1 | 34 | | 0.680923 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.030329 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | -0.026061 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | -0.026061 |
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023861
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= 0.735887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634199 17.257429
2 0.735950 20.026222
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.609532640143996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2236 %
Double Excitation Contribution (+/-): 0.4210 % / 1.3555 %
||T1||/||T2|| : 7.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948687 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048351 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3288 %
Double Excitation Contribution (+/-): 0.2567 % / 1.4145 %
||T1||/||T2|| : 7.6706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.735393 |
| 5 5 | 1 1 | 41 | | -0.616903 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.026386 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.026386 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | (-) 4307 | 0.026800 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | (-) 4315 | 0.026800 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | 0.028937 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | 0.028937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025855
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.634199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.634297 17.260110
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.711185409843822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2376 %
Double Excitation Contribution (+/-): 0.4177 % / 1.3447 %
||T1||/||T2|| : 7.4660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.948829 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.048094 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.048094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026551
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.754605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5297702523 14.4157818781
2 0.7352503468 20.0071796764
3 0.7501053000 20.4114035155
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.815712531982797
@@ 2 2 -108.610232437507591
@@ 2 3 -108.595377484301636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6566 %
Double Excitation Contribution : 15.3434 %
||T1||/||T2|| : 2.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.902952 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261894 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152955 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184018
Printed all double excitations greater than 0.078341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0048 %
Double Excitation Contribution : 4.9952 %
||T1||/||T2|| : 4.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969637 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081807 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057839 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4275 %
Double Excitation Contribution : 8.5725 %
||T1||/||T2|| : 3.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.948467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078560 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064419 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096550 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191235
Printed all double excitations greater than 0.058558
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= 0.750105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529784 14.416143
2 0.735264 20.007549
3 0.750112 20.411586
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.595370786137565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6631 %
Double Excitation Contribution : 15.3369 %
||T1||/||T2|| : 2.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.902990 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261833 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152914 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184025
Printed all double excitations greater than 0.078325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0049 %
Double Excitation Contribution : 4.9951 %
||T1||/||T2|| : 4.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969624 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081806 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057838 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4307 %
Double Excitation Contribution : 8.5693 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.948468 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.078525 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | 0.064401 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.096526 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.100440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058547
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= 0.735264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529821 14.417157
2 0.735323 20.009157
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.610159778988987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6919 %
Double Excitation Contribution : 15.3081 %
||T1||/||T2|| : 2.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.903151 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.261533 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.152709 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.114201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184056
Printed all double excitations greater than 0.078251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0106 %
Double Excitation Contribution : 4.9894 %
||T1||/||T2|| : 4.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.969653 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.081741 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.057784 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044674
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530337 14.431213
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530336 14.431185
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.815146489820407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0655 %
Double Excitation Contribution : 14.9345 %
||T1||/||T2|| : 2.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.905232 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.257608 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.150348 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | 5775 | 0.112173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.184462
Printed all double excitations greater than 0.077290
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.747632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417947836 12.0218475978
2 0.7077353258 19.2584578695
3 0.7409757022 20.1629745215
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.903688000699475
@@ 2 2 -108.637747458468084
@@ 2 3 -108.604507082121074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7711 %
Double Excitation Contribution (+/-): 0.2966 % / 1.9323 %
||T1||/||T2|| : 6.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964020 |
| 6 5 | 2 1 | 32 | | 0.203086 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040710 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036946 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079274 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029859
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 : 98.5796 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0756 %
||T1||/||T2|| : 8.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.882606 |
| 2 1 | 1 2 | 8 | | 0.432556 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026481 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024891 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031083 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3492 %
Double Excitation Contribution (+/-): 0.5965 % / 4.0543 %
||T1||/||T2|| : 4.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.442023 |
| 2 1 | 1 2 | 8 | | 0.863153 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104523 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046150 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046192 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043131
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= 0.740976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441786 12.021597
2 0.707742 19.258632
3 0.740970 20.162824
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.604512598400262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7711 %
Double Excitation Contribution (+/-): 0.2965 % / 1.9323 %
||T1||/||T2|| : 6.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964020 |
| 6 5 | 2 1 | 32 | | 0.203084 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040712 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036945 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079275 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.040004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0759 %
||T1||/||T2|| : 8.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.882457 |
| 2 1 | 1 2 | 8 | | 0.432857 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026476 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024896 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031082 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3495 %
Double Excitation Contribution (+/-): 0.5965 % / 4.0540 %
||T1||/||T2|| : 4.5280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.442247 |
| 2 1 | 1 2 | 8 | | 0.863040 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.104518 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.048275 |
| 5 5 2 1 | 6 14 1 1 | 22 14 | (-) 3468 | -0.046148 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.046187 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | 0.078061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043130
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= 0.707742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441843 12.023152
2 0.707848 19.261522
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= 0.707848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441843 12.023156
2 0.707848 19.261519
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.637634956923733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7795 %
Double Excitation Contribution (+/-): 0.2955 % / 1.9250 %
||T1||/||T2|| : 6.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964070 |
| 6 5 | 2 1 | 32 | | 0.203048 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040610 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036842 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.079057 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.031237 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5851 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0711 %
||T1||/||T2|| : 8.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.882146 |
| 2 1 | 1 2 | 8 | | 0.433547 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.026421 |
| 2 5 1 5 | 6 4 2 1 | 13 44 | (+) 1647 | -0.024863 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030953 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023790
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442171 12.032095
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442172 12.032104
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.903311072629137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8322 %
Double Excitation Contribution (+/-): 0.2900 % / 1.8778 %
||T1||/||T2|| : 6.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964390 |
| 6 5 | 2 1 | 32 | | 0.202783 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.040039 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.036271 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.077599 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | 0.030846 |
| 6 5 3 3 | 5 4 1 1 | 19 23 | (-) 5775 | -0.039080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029447
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.754605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5297702523 14.4157818781
2 0.7352503468 20.0071796764
3 0.7501053000 20.4114035155
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.815712531982797
@@ 3 2 -108.610232437507591
@@ 3 3 -108.595377484301636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6566 %
Double Excitation Contribution : 15.3434 %
||T1||/||T2|| : 2.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.902952 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152955 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261894 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184018
Printed all double excitations greater than 0.078341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0048 %
Double Excitation Contribution : 4.9952 %
||T1||/||T2|| : 4.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081807 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057839 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047668 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4275 %
Double Excitation Contribution : 8.5725 %
||T1||/||T2|| : 3.2658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.948467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080801 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078560 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064419 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100465 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191235
Printed all double excitations greater than 0.058558
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= 0.750105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529784 14.416143
2 0.735264 20.007549
3 0.750112 20.411586
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.595370786137565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6631 %
Double Excitation Contribution : 15.3369 %
||T1||/||T2|| : 2.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.902990 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152914 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261833 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184025
Printed all double excitations greater than 0.078325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0049 %
Double Excitation Contribution : 4.9951 %
||T1||/||T2|| : 4.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081806 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057838 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047655 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4307 %
Double Excitation Contribution : 8.5693 %
||T1||/||T2|| : 3.2664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.948468 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | -0.080777 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.078525 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | 0.064401 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.100440 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.096526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191239
Printed all double excitations greater than 0.058547
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= 0.735264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.529821 14.417157
2 0.735323 20.009157
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.610159778988987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6919 %
Double Excitation Contribution : 15.3081 %
||T1||/||T2|| : 2.3521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.903151 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.152709 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.261533 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.114201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184056
Printed all double excitations greater than 0.078251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0106 %
Double Excitation Contribution : 4.9894 %
||T1||/||T2|| : 4.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.969653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.081741 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.057784 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.047613 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.194947
Printed all double excitations greater than 0.044674
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.529821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530337 14.431213
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.530337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.530336 14.431185
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.815146489820407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0655 %
Double Excitation Contribution : 14.9345 %
||T1||/||T2|| : 2.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.905232 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.150348 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.257608 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | 5455 | 0.112173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.184462
Printed all double excitations greater than 0.077290
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.747632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4417947836 12.0218475978
2 0.7077353258 19.2584578695
3 0.7409757022 20.1629745215
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.903688000699475
@@ 3 2 -108.637747458468070
@@ 3 3 -108.604507082121074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7711 %
Double Excitation Contribution (+/-): 0.2966 % / 1.9323 %
||T1||/||T2|| : 6.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964020 |
| 7 5 | 2 1 | 32 | | 0.203086 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079274 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040710 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036946 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029859
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 : 98.5796 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0756 %
||T1||/||T2|| : 8.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.882606 |
| 3 1 | 1 2 | 8 | | 0.432556 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026481 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024891 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031083 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198575
Printed all double excitations greater than 0.023836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3492 %
Double Excitation Contribution (+/-): 0.5965 % / 4.0543 %
||T1||/||T2|| : 4.5279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.442023 |
| 3 1 | 1 2 | 8 | | 0.863153 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104523 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046150 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046192 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043131
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= 0.740976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441786 12.021597
2 0.707742 19.258632
3 0.740970 20.162824
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.604512598400277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7711 %
Double Excitation Contribution (+/-): 0.2965 % / 1.9323 %
||T1||/||T2|| : 6.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964020 |
| 7 5 | 2 1 | 32 | | 0.203084 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079275 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040712 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031310 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036945 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.040004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5793 %
Double Excitation Contribution (+/-): 0.3448 % / 1.0759 %
||T1||/||T2|| : 8.3299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.882457 |
| 3 1 | 1 2 | 8 | | 0.432857 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026476 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024896 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031082 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3495 %
Double Excitation Contribution (+/-): 0.5965 % / 4.0540 %
||T1||/||T2|| : 4.5280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.442247 |
| 3 1 | 1 2 | 8 | | 0.863040 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.104518 |
| 5 5 3 1 | 11 14 1 1 | 30 14 | (-) 3476 | -0.046148 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.046187 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.048275 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | 0.078061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195294
Printed all double excitations greater than 0.043130
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= 0.707742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441843 12.023152
2 0.707848 19.261522
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= 0.707848
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441843 12.023156
2 0.707848 19.261519
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.637634956923733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7795 %
Double Excitation Contribution (+/-): 0.2955 % / 1.9250 %
||T1||/||T2|| : 6.6359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964070 |
| 7 5 | 2 1 | 32 | | 0.203048 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.079057 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040610 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.031237 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036842 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.029803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5851 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0711 %
||T1||/||T2|| : 8.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.882146 |
| 3 1 | 1 2 | 8 | | 0.433547 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.026421 |
| 1 5 3 5 | 3 4 1 1 | 20 44 | (+) 1654 | -0.024863 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030953 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023790
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.441843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442171 12.032095
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442172 12.032104
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.903311072629137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8322 %
Double Excitation Contribution (+/-): 0.2900 % / 1.8778 %
||T1||/||T2|| : 6.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964390 |
| 7 5 | 2 1 | 32 | | 0.202783 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.077599 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.040039 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | 0.030846 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.036271 |
| 4 6 5 1 | 2 2 1 2 | 24 10 | (-) 5455 | -0.039080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.029447
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.900866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7924973426 21.5649496735
2 0.8096330917 22.0312371265
3 0.8146475619 22.1676878027
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.552985441722754
@@ 4 2 -108.535849692605652
@@ 4 3 -108.530835222368069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2951 %
Double Excitation Contribution : 98.7049 %
||T1||/||T2|| : 0.1145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.052621 |
| 3 2 | 1 1 | 7 | | -0.052621 |
| 4 1 | 1 2 | 4 | | -0.079481 |
| 8 5 | 1 1 | 21 | | 0.028452 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.386390 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.868551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.022761
Printed all double excitations greater than 0.198701
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7896 %
Double Excitation Contribution : 8.2104 %
||T1||/||T2|| : 3.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.676395 |
| 3 2 | 1 1 | 7 | | 0.676395 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.069963 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071749 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059547 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071749 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191614
Printed all double excitations greater than 0.057308
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3906 %
Double Excitation Contribution : 6.6094 %
||T1||/||T2|| : 3.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.682332 |
| 3 2 | 1 1 | 7 | | 0.682332 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.052574 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.052574 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.052574 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.052574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193278
Printed all double excitations greater than 0.051418
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795280 21.640659
2 0.809961 22.040161
3 0.814968 22.176412
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795270 21.640387
2 0.809960 22.040132
3 0.814967 22.176384
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.530515626951768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5302 %
Double Excitation Contribution : 98.4698 %
||T1||/||T2|| : 0.1247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.062268 |
| 3 2 | 1 1 | 7 | | -0.062268 |
| 4 1 | 1 2 | 4 | | -0.080178 |
| 8 5 | 1 1 | 21 | | 0.028677 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388568 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.866098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.024740
Printed all double excitations greater than 0.198464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6196 %
Double Excitation Contribution : 8.3804 %
||T1||/||T2|| : 3.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.675768 |
| 3 2 | 1 1 | 7 | | 0.675768 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.081868 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071087 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059267 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071087 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4539 %
Double Excitation Contribution : 6.5461 %
||T1||/||T2|| : 3.7784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.682564 |
| 3 2 | 1 1 | 7 | | 0.682564 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.051938 |
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.051938 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | -0.051938 |
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.051938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193343
Printed all double excitations greater than 0.051171
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= 0.809960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795426 21.644654
2 0.809976 22.040581
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.535506302175833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5466 %
Double Excitation Contribution : 98.4534 %
||T1||/||T2|| : 0.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.062901 |
| 3 2 | 1 1 | 7 | | -0.062901 |
| 4 1 | 1 2 | 4 | | -0.080211 |
| 8 5 | 1 1 | 21 | | 0.028674 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388576 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.024872
Printed all double excitations greater than 0.198447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6027 %
Double Excitation Contribution : 8.3973 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.675705 |
| 3 2 | 1 1 | 7 | | 0.675705 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.082671 |
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.071085 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | 4722 | 0.059262 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.071085 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | 5170 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795877 21.656902
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.795877
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795863 21.656525
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.549620113840163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5964 %
Double Excitation Contribution : 98.4036 %
||T1||/||T2|| : 0.1274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.064745 |
| 3 2 | 1 1 | 7 | | -0.064745 |
| 4 1 | 1 2 | 4 | | -0.080356 |
| 8 5 | 1 1 | 21 | | 0.028713 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | -0.388933 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | 0.865516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.025270
Printed all double excitations greater than 0.198397
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.928730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7641744927 20.7942457243
2 0.7979861367 21.7143073597
3 0.8141918490 22.1552872246
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.581308291573762
@@ 4 2 -108.547496647583884
@@ 4 3 -108.531290935242012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution (+/-): 0.7538 % / 99.1853 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.017275 |
| 3 2 | 1 1 | 7 | | -0.017275 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.379651 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.868465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.004934
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3038 %
Double Excitation Contribution (+/-): 0.2383 % / 2.4579 %
||T1||/||T2|| : 6.0075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.696219 |
| 3 2 | 1 1 | 7 | | 0.696219 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.067042 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036151 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.067042 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.036151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.032840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4216 %
Double Excitation Contribution (+/-): 0.2740 % / 2.3044 %
||T1||/||T2|| : 6.1468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.696900 |
| 3 2 | 1 1 | 7 | | 0.696900 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.059979 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.036194 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.059979 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.036194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032115
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768083 20.900593
2 0.798463 21.727288
3 0.814653 22.167827
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.814653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768068 20.900182
2 0.798462 21.727264
3 0.814652 22.167805
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.530830919029242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0584 %
Double Excitation Contribution (+/-): 0.7540 % / 99.1876 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016917 |
| 3 2 | 1 1 | 7 | | -0.016917 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.383647 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.004834
Printed all double excitations greater than 0.199942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4474 %
Double Excitation Contribution (+/-): 0.2359 % / 2.3167 %
||T1||/||T2|| : 6.1787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.696733 |
| 3 2 | 1 1 | 7 | | 0.696733 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063701 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035311 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063701 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197431
Printed all double excitations greater than 0.031954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4866 %
Double Excitation Contribution (+/-): 0.2708 % / 2.2426 %
||T1||/||T2|| : 6.2278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.697133 |
| 3 2 | 1 1 | 7 | | 0.697133 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.058356 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035789 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | 0.058356 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | 0.035789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031708
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= 0.798462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.768595 20.914538
2 0.798527 21.729017
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.546956090095748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution (+/-): 0.7542 % / 99.1873 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016933 |
| 3 2 | 1 1 | 7 | | -0.016933 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.384114 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.004839
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4641 %
Double Excitation Contribution (+/-): 0.2357 % / 2.3002 %
||T1||/||T2|| : 6.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.696793 |
| 3 2 | 1 1 | 7 | | 0.696793 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.063325 |
| 7 5 2 1 | 5 4 1 2 | 11 18 | (-) 4722 | -0.035212 |
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.063325 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (-) 5170 | -0.035212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031849
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.768595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769551 20.940556
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.769551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.769521 20.939731
Converged root to diff. 0.000030 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.575961823656201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0585 %
Double Excitation Contribution (+/-): 0.7540 % / 99.1875 %
||T1||/||T2|| : 0.0242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016929 |
| 3 2 | 1 1 | 7 | | -0.016929 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | (-) 1171 | -0.385083 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | (-) 3015 | 0.866088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.004837
Printed all double excitations greater than 0.199941
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.714501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4559423438 12.4068222939
2 0.6244187184 16.9912976553
3 0.7094542658 19.3052326049
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.889540440502870
@@ 5 2 -108.721064065836572
@@ 5 3 -108.636028518517151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0080 %
Double Excitation Contribution : 3.9920 %
||T1||/||T2|| : 4.9041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.681077 |
| 7 3 | 1 1 | 37 | | -0.681077 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4126 %
Double Excitation Contribution : 4.5874 %
||T1||/||T2|| : 4.5606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.351455 |
| 6 2 | 1 1 | 29 | | 0.623752 |
| 7 3 | 1 1 | 37 | | 0.623752 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065346 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5825 %
Double Excitation Contribution : 7.4175 %
||T1||/||T2|| : 3.5329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.935034 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065229 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.079001 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067101 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098243 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192440
Printed all double excitations greater than 0.054470
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= 0.709454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455964 12.407412
2 0.624455 16.992273
3 0.709462 19.305452
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.636020459439052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0080 %
Double Excitation Contribution : 3.9920 %
||T1||/||T2|| : 4.9041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.681077 |
| 7 3 | 1 1 | 37 | | -0.681077 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073656 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040328 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073656 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195967
Printed all double excitations greater than 0.039960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4126 %
Double Excitation Contribution : 4.5874 %
||T1||/||T2|| : 4.5606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.351454 |
| 6 2 | 1 1 | 29 | | 0.623744 |
| 7 3 | 1 1 | 37 | | 0.623744 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.065348 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.065348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042836
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5854 %
Double Excitation Contribution : 7.4146 %
||T1||/||T2|| : 3.5337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.935038 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | -0.065209 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | -0.078982 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | -0.067089 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | 1553 | 0.098219 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | 1985 | 0.098219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.192443
Printed all double excitations greater than 0.054460
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= 0.624455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456338 12.417583
2 0.625084 17.009392
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= 0.625084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456335 12.417514
2 0.625080 17.009279
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.720403252490854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0274 %
Double Excitation Contribution : 3.9726 %
||T1||/||T2|| : 4.9166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.681132 |
| 7 3 | 1 1 | 37 | | -0.681132 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.073171 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040243 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.073171 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195987
Printed all double excitations greater than 0.039863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4307 %
Double Excitation Contribution : 4.5693 %
||T1||/||T2|| : 4.5700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.353191 |
| 6 2 | 1 1 | 29 | | 0.623203 |
| 7 3 | 1 1 | 37 | | 0.623203 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.064859 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | 0.064859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195377
Printed all double excitations greater than 0.042752
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457012 12.435932
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.457010 12.435865
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.888473126427130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0604 %
Double Excitation Contribution : 3.9396 %
||T1||/||T2|| : 4.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.681227 |
| 7 3 | 1 1 | 37 | | -0.681227 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 7 2 2 2 | 15 9 | 3413 | 0.072349 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | 3109 | 0.040108 |
| 7 3 1 1 | 7 2 2 2 | 15 9 | 4933 | -0.072349 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | 4629 | -0.040108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039697
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.671113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3629643130 9.8767613749
2 0.4059730922 11.0470897905
3 0.6670787407 18.1521359101
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.982518471298562
@@ 5 2 -108.939509692082638
@@ 5 3 -108.678404043623402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3601 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4833 %
||T1||/||T2|| : 12.4613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.680505 |
| 7 3 | 1 1 | 37 | | 0.680505 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004467 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004467 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.1170 % / 0.5558 %
||T1||/||T2|| : 12.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685602 |
| 7 3 | 1 1 | 37 | | 0.685602 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2792 %
Double Excitation Contribution (+/-): 0.3127 % / 1.4081 %
||T1||/||T2|| : 7.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.302838 |
| 1 5 | 2 1 | 46 | | 0.217401 |
| 5 1 | 1 2 | 15 | | 0.904542 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026236
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= 0.667079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362970 9.876928
2 0.405983 11.047349
3 0.667076 18.152049
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.678407232926347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3601 %
Double Excitation Contribution (+/-): 0.1566 % / 0.4833 %
||T1||/||T2|| : 12.4614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.680505 |
| 7 3 | 1 1 | 37 | | 0.680505 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004156 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004156 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009568 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004431 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006120 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003460 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003950 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003474 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003900 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006934 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003736 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004960 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003440 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004689 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003541 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012556 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003260 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003950 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003474 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003440 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004689 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003541 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003900 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006934 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003736 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004960 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003260 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003483 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009568 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010285 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.008028 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003879 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004455 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003385 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012556 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006120 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004431 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003460 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004468 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004468 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004131 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003529 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003337 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004252 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003264 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003604 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008790 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008790 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010812 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003344 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010812 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003344 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003604 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005733 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004622 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004548 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005450 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005210 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004113 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011201 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009685 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003379 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004937 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004601 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009942 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003725 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003534 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011201 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003534 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007873 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004113 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005414 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004131 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003529 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003337 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004252 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003264 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010812 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003604 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005450 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008790 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003344 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003604 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010812 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003344 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005733 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004622 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004548 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008790 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011201 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003534 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004113 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005210 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007873 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004113 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009685 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004601 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009942 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003725 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011201 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003534 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003379 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004937 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005414 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003950 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003950 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010285 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.008028 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003879 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004455 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003385 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.003200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3272 %
Double Excitation Contribution (+/-): 0.1170 % / 0.5558 %
||T1||/||T2|| : 12.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685602 |
| 7 3 | 1 1 | 37 | | 0.685602 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004229 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004229 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013339 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004326 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003506 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005272 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010864 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004833 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005253 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005723 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003791 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003470 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004430 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003875 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003934 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006588 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004055 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004681 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003705 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.006011 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003846 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012581 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003334 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003541 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003875 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003705 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.006011 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003846 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003934 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006588 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004055 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004681 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003334 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004430 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003541 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007189 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004501 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013339 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003467 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010864 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004833 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005253 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004326 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012581 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005723 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003506 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005272 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003791 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003470 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004115 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004115 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004247 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003566 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003460 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004181 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003624 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008693 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.011021 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003401 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005192 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005471 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004772 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004726 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005478 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005133 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003733 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004084 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006401 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.011013 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003326 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010226 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003520 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005064 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004640 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010208 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003752 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003453 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004008 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005339 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004247 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003566 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003460 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004181 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005192 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005478 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008693 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003624 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.011021 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003401 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005471 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004772 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004726 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004008 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005133 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006401 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003733 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003326 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004084 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010226 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004640 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010208 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003752 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011013 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003453 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003520 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005064 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005339 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004762 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006328 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003588 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005422 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004889 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004971 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004277 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007083 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003613 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004762 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006328 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003588 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005422 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007189 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004889 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004501 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003467 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003613 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004971 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004277 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199326
Printed all double excitations greater than 0.003281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2792 %
Double Excitation Contribution (+/-): 0.3127 % / 1.4081 %
||T1||/||T2|| : 7.5572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.302838 |
| 1 5 | 2 1 | 46 | | 0.217401 |
| 5 1 | 1 2 | 15 | | 0.904542 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | 0.039689 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.039689 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.028660 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.028660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026236
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= 0.405983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363460 9.890244
2 0.406666 11.065935
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= 0.406666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363459 9.890220
2 0.406664 11.065898
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.938818509985097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3643 %
Double Excitation Contribution (+/-): 0.1558 % / 0.4799 %
||T1||/||T2|| : 12.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.680438 |
| 7 3 | 1 1 | 37 | | 0.680438 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003198 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004148 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004148 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003198 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009473 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004407 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006099 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003449 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003940 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003420 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003873 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006894 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003714 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004935 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003376 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004632 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003529 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012456 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003254 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003940 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003420 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003376 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004632 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003529 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003873 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006894 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003714 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004935 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003254 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003477 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009473 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010279 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007985 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003874 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004443 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003395 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012456 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006099 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004407 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003449 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003839 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004470 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003839 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004470 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004123 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003523 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004244 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003601 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008754 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008754 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010783 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010783 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003601 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005699 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004601 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004539 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005413 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005207 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004111 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011174 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009609 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003358 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004911 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004566 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009894 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003710 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003529 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011174 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003529 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007857 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004111 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005406 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004123 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003523 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004244 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010783 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003601 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005413 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008754 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003601 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010783 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005699 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004601 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004539 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008754 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011174 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003529 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004111 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005207 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007857 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004111 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009609 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004566 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009894 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003710 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011174 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003529 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003358 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004911 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005406 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003940 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003940 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010279 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007985 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003874 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004443 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003395 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3312 %
Double Excitation Contribution (+/-): 0.1161 % / 0.5527 %
||T1||/||T2|| : 12.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | -0.685572 |
| 7 3 | 1 1 | 37 | | 0.685572 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | -0.004224 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004224 |
| 5 2 1 2 | 8 2 1 1 | 8 28 | (-) 1547 | -0.013356 |
| 5 2 1 2 | 11 2 1 1 | 11 28 | (-) 1550 | -0.004345 |
| 5 2 1 2 | 14 2 1 1 | 14 28 | (-) 1553 | -0.003473 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | 0.005246 |
| 5 2 1 2 | 4 3 1 1 | 4 29 | (-) 1600 | 0.010814 |
| 5 2 1 2 | 5 3 1 1 | 5 29 | (-) 1601 | -0.004834 |
| 5 2 1 2 | 6 3 1 1 | 6 29 | (-) 1602 | 0.005245 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | 0.005694 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.003782 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | -0.003468 |
| 5 2 1 2 | 1 4 1 1 | 1 30 | (-) 1654 | 0.004424 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | 0.003866 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.003905 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | 0.006550 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | -0.004031 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | 0.004652 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | 0.003640 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | -0.005945 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | 0.003837 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | -0.012476 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | -0.003330 |
| 1 2 5 2 | 13 4 1 1 | 57 30 | (-) 1710 | -0.003534 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003866 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003640 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.005945 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003837 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003905 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006550 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.004031 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004652 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003330 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (-) 2079 | -0.004424 |
| 5 3 1 3 | 12 5 2 1 | 26 38 | (-) 2135 | 0.003534 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (+) 1971 | -0.007094 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | 0.004473 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (-) 1972 | 0.013356 |
| 6 3 2 3 | 7 2 1 1 | 35 35 | (+) 1973 | -0.003448 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (-) 2025 | -0.010814 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (-) 2026 | 0.004834 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (-) 2027 | -0.005245 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (-) 1975 | 0.004345 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012476 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.005694 |
| 1 3 5 3 | 3 2 1 1 | 47 35 | (-) 1985 | 0.003473 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.005246 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003782 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003468 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | -0.004117 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004117 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | -0.004242 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | -0.003560 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | -0.003459 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | 0.004175 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | 0.003385 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | 0.003619 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | 0.008657 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | 0.010989 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | 0.003398 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | 0.005180 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | 0.005443 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | 0.004753 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | 0.004719 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | -0.005443 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | 0.005131 |
| 5 1 2 2 | 14 5 1 1 | 30 19 | (-) 3828 | 0.003726 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | 0.004080 |
| 8 1 3 2 | 2 4 1 1 | 32 18 | (-) 3790 | -0.006391 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | 0.010980 |
| 2 1 5 2 | 3 2 1 1 | 36 16 | (-) 3714 | 0.003315 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | 0.010153 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | 0.003501 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005041 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | 0.004604 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | -0.010163 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | -0.003737 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | 0.003445 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (-) 4235 | 0.004003 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | -0.005329 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004242 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003560 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003459 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004175 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003385 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.005180 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005443 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008657 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003619 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010989 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003398 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005443 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004753 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004719 |
| 5 4 3 2 | 9 2 1 1 | 28 16 | (-) 5226 | 0.004003 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005131 |
| 7 1 1 3 | 5 4 2 1 | 13 21 | (-) 5411 | 0.006391 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (-) 5449 | 0.003726 |
| 8 1 2 3 | 1 2 1 1 | 17 19 | (-) 5335 | -0.003315 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004080 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.010153 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004604 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.010163 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003737 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.010980 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003445 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003501 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.005041 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005329 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.004751 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (-) 6257 | -0.006310 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (+) 6260 | -0.003575 |
| 6 4 3 1 | 3 3 1 2 | 17 6 | (-) 6260 | -0.005397 |
| 8 3 1 2 | 2 1 1 1 | 2 7 | (-) 6270 | 0.004859 |
| 8 3 1 2 | 2 1 2 1 | 5 7 | (-) 6273 | -0.004970 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (+) 6277 | -0.004263 |
| 7 3 2 2 | 3 1 1 1 | 9 7 | (-) 6277 | -0.007063 |
| 4 3 5 2 | 3 1 1 1 | 25 7 | (-) 6293 | 0.003596 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | 0.004751 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (-) 6441 | 0.006310 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (+) 6444 | 0.003575 |
| 8 2 1 3 | 1 1 1 1 | 1 14 | (-) 6444 | 0.005397 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (+) 6447 | -0.007094 |
| 8 2 1 3 | 1 1 2 1 | 4 14 | (-) 6447 | -0.004859 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.004473 |
| 8 2 1 3 | 3 1 2 1 | 6 14 | (+) 6449 | -0.003448 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (-) 6470 | -0.003596 |
| 7 2 2 3 | 1 1 1 1 | 7 14 | (-) 6450 | 0.004970 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (+) 6461 | 0.004263 |
| 6 2 3 3 | 4 1 1 1 | 18 14 | (-) 6461 | 0.007063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363535 9.892302
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.981947379110622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3649 %
Double Excitation Contribution (+/-): 0.1556 % / 0.4794 %
||T1||/||T2|| : 12.5087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 29 | | 0.680438 |
| 7 3 | 1 1 | 37 | | 0.680438 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.003197 |
| 7 1 3 1 | 1 3 1 2 | 37 16 | (-) 892 | 0.004147 |
| 7 1 3 1 | 8 3 1 2 | 44 16 | (-) 899 | 0.004147 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.003197 |
| 5 2 1 2 | 7 2 1 1 | 7 28 | (-) 1546 | 0.009458 |
| 5 2 1 2 | 2 2 2 1 | 16 28 | (-) 1555 | -0.004406 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.006093 |
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | 0.003447 |
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003192 |
| 6 2 2 2 | 5 1 1 1 | 33 27 | (+) 1515 | -0.003938 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | -0.003415 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | 0.003870 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.006889 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (+) 1581 | 0.003708 |
| 7 2 3 2 | 6 2 1 1 | 42 28 | (-) 1581 | -0.004928 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (+) 1527 | -0.003368 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | (-) 1527 | 0.004624 |
| 1 2 5 2 | 3 1 1 1 | 47 27 | (-) 1529 | -0.003528 |
| 1 2 5 2 | 13 1 1 1 | 57 27 | (-) 1539 | 0.012442 |
| 1 2 5 2 | 1 2 1 1 | 45 28 | (-) 1584 | 0.003253 |
| 5 3 1 3 | 9 2 1 1 | 9 35 | (+) 1947 | 0.003938 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | -0.003415 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (+) 1959 | -0.003368 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | (-) 1959 | 0.004624 |
| 5 3 1 3 | 9 2 2 1 | 23 35 | (-) 1961 | -0.003528 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | 0.003870 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.006889 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (+) 2013 | 0.003708 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | (-) 2013 | -0.004928 |
| 5 3 1 3 | 7 3 2 1 | 21 36 | (-) 2016 | 0.003253 |
| 5 3 1 3 | 13 4 2 1 | 27 37 | (+) 2079 | 0.003475 |
| 6 3 2 3 | 5 2 1 1 | 33 35 | (-) 1971 | 0.009458 |
| 6 3 2 3 | 6 2 1 1 | 34 35 | (+) 1972 | -0.010277 |
| 6 3 2 3 | 2 3 1 1 | 30 36 | (+) 2025 | 0.007973 |
| 6 3 2 3 | 3 3 1 1 | 31 36 | (+) 2026 | -0.003873 |
| 6 3 2 3 | 4 3 1 1 | 32 36 | (+) 2027 | 0.004441 |
| 7 3 3 3 | 1 2 1 1 | 37 35 | (+) 1975 | -0.003397 |
| 7 3 3 3 | 4 2 1 1 | 40 35 | (-) 1978 | 0.012442 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.006093 |
| 1 3 5 3 | 5 2 1 1 | 49 35 | (-) 1987 | -0.004406 |
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | 0.003447 |
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003192 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.003837 |
| 5 5 1 5 | 10 3 1 1 | 10 43 | (-) 2404 | 0.004471 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.003837 |
| 5 5 1 5 | 3 3 2 1 | 17 43 | (-) 2411 | 0.004471 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 3079 | 0.004122 |
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 3080 | 0.003521 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 3083 | 0.003335 |
| 6 2 1 1 | 1 1 2 1 | 9 1 | (-) 3087 | -0.004243 |
| 6 2 1 1 | 4 1 2 1 | 12 1 | (-) 3090 | -0.003263 |
| 6 2 1 1 | 7 2 2 1 | 15 2 | (-) 3133 | -0.003599 |
| 6 2 1 1 | 1 2 1 2 | 1 9 | (-) 3399 | -0.008750 |
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 3410 | -0.008750 |
| 5 2 2 1 | 1 1 1 1 | 17 1 | (-) 3095 | -0.010778 |
| 5 2 2 1 | 7 1 1 1 | 23 1 | (-) 3101 | -0.003341 |
| 5 2 2 1 | 12 1 1 1 | 28 1 | (-) 3106 | -0.010778 |
| 5 2 2 1 | 14 1 1 1 | 30 1 | (-) 3108 | -0.003341 |
| 5 2 2 1 | 10 2 1 1 | 26 2 | (-) 3144 | -0.003599 |
| 8 2 3 1 | 1 1 1 1 | 31 1 | (-) 3109 | -0.005695 |
| 8 2 3 1 | 2 1 1 1 | 32 1 | (-) 3110 | -0.004598 |
| 8 2 3 1 | 3 1 1 2 | 33 8 | (-) 3391 | -0.004538 |
| 2 2 5 1 | 7 1 1 2 | 40 8 | (-) 3398 | 0.005409 |
| 6 1 1 2 | 5 4 2 1 | 13 18 | (+) 3771 | -0.005206 |
| 5 1 2 2 | 9 9 1 1 | 25 23 | (-) 3983 | -0.004110 |
| 8 1 3 2 | 3 5 1 1 | 33 19 | (-) 3831 | -0.011170 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.009602 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (+) 3718 | -0.003354 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | -0.004909 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (+) 3793 | -0.004561 |
| 2 1 5 2 | 2 4 1 1 | 35 18 | (-) 3793 | 0.009890 |
| 2 1 5 2 | 3 4 1 1 | 36 18 | (-) 3794 | 0.003708 |
| 2 1 5 2 | 1 5 1 1 | 34 19 | (-) 3832 | -0.003528 |
| 6 4 1 3 | 3 3 2 1 | 11 30 | (-) 4249 | 0.011170 |
| 6 4 1 3 | 4 3 2 1 | 12 30 | (-) 4250 | 0.003528 |
| 2 4 5 3 | 4 2 1 1 | 37 29 | (+) 4235 | -0.007852 |
| 6 6 1 5 | 1 1 2 1 | 9 31 | (-) 4287 | -0.004110 |
| 6 6 1 5 | 3 4 1 1 | 3 34 | (-) 4401 | 0.005405 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 4599 | 0.004122 |
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 4600 | 0.003521 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 4603 | 0.003335 |
| 7 3 1 1 | 1 1 2 1 | 9 1 | (-) 4607 | -0.004243 |
| 7 3 1 1 | 4 1 2 1 | 12 1 | (-) 4610 | -0.003263 |
| 7 3 1 1 | 7 1 2 1 | 15 1 | (-) 4613 | -0.010778 |
| 7 3 1 1 | 5 2 2 1 | 13 2 | (-) 4651 | -0.003599 |
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 4921 | 0.005409 |
| 7 3 1 1 | 4 2 1 2 | 4 9 | (-) 4922 | 0.008750 |
| 8 3 2 1 | 1 1 1 1 | 17 1 | (-) 4615 | -0.003341 |
| 8 3 2 1 | 2 2 1 1 | 18 2 | (-) 4656 | 0.003599 |
| 5 3 3 1 | 1 1 1 1 | 20 1 | (-) 4618 | 0.010778 |
| 5 3 3 1 | 7 1 1 1 | 26 1 | (-) 4624 | 0.003341 |
| 5 3 3 1 | 12 1 1 1 | 31 1 | (-) 4629 | -0.005695 |
| 5 3 3 1 | 13 1 1 1 | 32 1 | (-) 4630 | -0.004598 |
| 5 3 3 1 | 14 1 1 2 | 33 8 | (-) 4911 | -0.004538 |
| 3 3 5 1 | 6 1 1 2 | 39 8 | (-) 4917 | -0.008750 |
| 3 4 5 2 | 6 2 1 1 | 39 16 | (-) 5237 | 0.011170 |
| 3 4 5 2 | 7 2 1 1 | 40 16 | (-) 5238 | 0.003528 |
| 3 4 5 2 | 4 3 1 1 | 37 17 | (-) 5275 | -0.004110 |
| 7 1 1 3 | 7 4 1 1 | 7 21 | (+) 5405 | -0.005206 |
| 7 1 1 3 | 3 5 2 1 | 11 22 | (+) 5449 | -0.007852 |
| 8 1 2 3 | 3 9 1 1 | 19 26 | (-) 5617 | 0.004110 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.009602 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (+) 5427 | -0.004561 |
| 5 1 3 3 | 10 4 1 1 | 29 21 | (-) 5427 | 0.009890 |
| 5 1 3 3 | 11 4 1 1 | 30 21 | (-) 5428 | 0.003708 |
| 5 1 3 3 | 8 5 1 1 | 27 22 | (-) 5465 | 0.011170 |
| 5 1 3 3 | 9 5 1 1 | 28 22 | (-) 5466 | 0.003528 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (+) 5352 | -0.003354 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | -0.004909 |
| 7 7 1 5 | 3 4 1 1 | 3 34 | (-) 5921 | 0.005405 |
| 7 4 2 1 | 8 3 1 2 | 14 6 | (+) 6257 | -0.003938 |
| 4 3 5 2 | 1 7 1 1 | 23 13 | (+) 6441 | -0.003938 |
| 8 2 1 3 | 2 1 2 1 | 5 14 | (+) 6448 | 0.010277 |
| 8 2 1 3 | 2 2 1 1 | 2 15 | (+) 6470 | -0.007973 |
| 8 2 1 3 | 3 2 1 1 | 3 15 | (+) 6471 | 0.003873 |
| 8 2 1 3 | 1 2 2 1 | 4 15 | (+) 6472 | -0.004441 |
| 7 2 2 3 | 2 1 1 1 | 8 14 | (+) 6451 | 0.003397 |
| 4 2 5 3 | 3 2 1 1 | 25 15 | (+) 6493 | -0.003475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.199364
Printed all double excitations greater than 0.003188
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.847217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4001866579 10.8896329042
2 0.7902372494 21.5034494101
3 0.8435167624 22.9532587088
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.945296126359324
@@ 6 2 -108.555245534884676
@@ 6 3 -108.501966021886972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution : 7.2379 %
||T1||/||T2|| : 3.5800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944962 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158328 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6290 %
Double Excitation Contribution : 6.3710 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.959972 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4190 %
Double Excitation Contribution : 11.5810 %
||T1||/||T2|| : 2.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.922020 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094999 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188063
Printed all double excitations greater than 0.068062
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= 0.843517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400190 10.889715
2 0.790249 21.503773
3 0.843522 22.953400
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.501960832702736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution : 7.2379 %
||T1||/||T2|| : 3.5800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.944963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.158327 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101577 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6290 %
Double Excitation Contribution : 6.3710 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.959972 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051168 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051183 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061611 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055851 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077834 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059391 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4190 %
Double Excitation Contribution : 11.5810 %
||T1||/||T2|| : 2.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.922021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.094998 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.129953 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.119390 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.082234 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | 4524 | 0.081867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188063
Printed all double excitations greater than 0.068062
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= 0.790249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400259 10.891591
2 0.790458 21.509446
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= 0.790458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400258 10.891586
2 0.790457 21.509428
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.555025826530070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7952 %
Double Excitation Contribution : 7.2048 %
||T1||/||T2|| : 3.5888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.945139 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.157869 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.101236 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.057614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192661
Printed all double excitations greater than 0.053683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6580 %
Double Excitation Contribution : 6.3420 %
||T1||/||T2|| : 3.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.960118 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 |
| 1 1 5 2 | 9 5 1 1 | 53 19 | 1079 | -0.051037 |
| 1 1 5 2 | 10 5 1 1 | 54 19 | 1080 | -0.051072 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061452 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.055686 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | -0.077675 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.059074 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | -0.067635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050367
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400754 10.905075
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400754 10.905064
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.944729059255110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9895 %
Double Excitation Contribution : 7.0105 %
||T1||/||T2|| : 3.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.946172 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.155162 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | 1399 | 0.099298 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | 5809 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192862
Printed all double excitations greater than 0.052955
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.833239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3483746024 9.4797551551
2 0.7768542529 21.1392795521
3 0.8284487518 22.5432372821
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.997108181865983
@@ 6 2 -108.568628531327150
@@ 6 3 -108.517034032523057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4891 %
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
||T1||/||T2|| : 8.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.969358 |
| 6 1 | 2 2 | 10 | | 0.201490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031914 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031536 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1982 %
Double Excitation Contribution (+/-): 0.3308 % / 1.4710 %
||T1||/||T2|| : 7.3825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.959421 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027176 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027684 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031691 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
||T1||/||T2|| : 4.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.918724 |
| 6 1 | 2 2 | 10 | | -0.268987 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054906 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047259 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
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= 0.828449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348373 9.479722
2 0.776861 21.139463
3 0.828441 22.543031
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.517041625687185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4891 %
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
||T1||/||T2|| : 8.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.969359 |
| 6 1 | 2 2 | 10 | | 0.201488 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031915 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.057020 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031535 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1983 %
Double Excitation Contribution (+/-): 0.3308 % / 1.4709 %
||T1||/||T2|| : 7.3826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.959411 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.027172 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030814 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027683 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031690 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
||T1||/||T2|| : 4.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.918717 |
| 6 1 | 2 2 | 10 | | -0.268987 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.085640 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.059941 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.054905 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | 0.042348 |
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | 0.059945 |
| 3 4 5 1 | 5 2 1 2 | 38 5 | (-) 4524 | 0.047258 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | 0.062403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
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= 0.776861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348457 9.482004
2 0.777054 21.144723
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= 0.777054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348457 9.482005
2 0.777054 21.144716
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.568428751606746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.2862 % / 1.2192 %
||T1||/||T2|| : 8.0887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.969392 |
| 6 1 | 2 2 | 10 | | 0.201470 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031842 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.056866 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.031433 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.025514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.3294 % / 1.4620 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.959402 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 |
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | -0.026956 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030727 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.027607 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.031496 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | 0.034656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026769
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349065 9.498548
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349065 9.498549
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.996417525810813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5316 %
Double Excitation Contribution (+/-): 0.2798 % / 1.1886 %
||T1||/||T2|| : 8.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | 0.969619 |
| 6 1 | 2 2 | 10 | | 0.201320 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | (-) 1095 | 0.031374 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.055797 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (+) 5809 | -0.030808 |
| 7 1 2 3 | 7 6 1 1 | 13 23 | (-) 5809 | -0.024975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024236
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.847217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4001866579 10.8896329042
2 0.7902372494 21.5034494101
3 0.8435167624 22.9532587088
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.945296126359324
@@ 7 2 -108.555245534884662
@@ 7 3 -108.501966021886972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution : 7.2379 %
||T1||/||T2|| : 3.5800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944962 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158328 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6290 %
Double Excitation Contribution : 6.3710 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.959972 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4190 %
Double Excitation Contribution : 11.5810 %
||T1||/||T2|| : 2.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.922020 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094999 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188063
Printed all double excitations greater than 0.068062
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= 0.843517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400190 10.889715
2 0.790249 21.503773
3 0.843522 22.953400
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.501960832702750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7621 %
Double Excitation Contribution : 7.2379 %
||T1||/||T2|| : 3.5800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.944963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101577 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.158327 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.192626
Printed all double excitations greater than 0.053807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6290 %
Double Excitation Contribution : 6.3710 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.959972 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055424 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051168 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051183 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059391 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067808 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055851 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061611 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4190 %
Double Excitation Contribution : 11.5810 %
||T1||/||T2|| : 2.7631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.922021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.119390 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.094998 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.129953 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.082234 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | 2357 | 0.081867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188063
Printed all double excitations greater than 0.068062
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= 0.790249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400259 10.891591
2 0.790458 21.509446
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= 0.790458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400258 10.891586
2 0.790457 21.509428
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.555025826530070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7952 %
Double Excitation Contribution : 7.2048 %
||T1||/||T2|| : 3.5888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.945139 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.101236 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.157869 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.057614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.192661
Printed all double excitations greater than 0.053683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6580 %
Double Excitation Contribution : 6.3420 %
||T1||/||T2|| : 3.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.960118 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.055133 |
| 5 1 1 3 | 4 8 2 1 | 18 25 | 1386 | -0.051037 |
| 5 1 1 3 | 5 8 2 1 | 19 25 | 1387 | -0.051072 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.059074 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | -0.067635 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.055686 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061452 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | -0.077675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193554
Printed all double excitations greater than 0.050367
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400754 10.905075
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400754 10.905064
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.944729059255110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9895 %
Double Excitation Contribution : 7.0105 %
||T1||/||T2|| : 3.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.946172 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | 1095 | 0.099298 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.155162 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | 5505 | 0.056611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192862
Printed all double excitations greater than 0.052955
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.833239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3483746024 9.4797551551
2 0.7768542529 21.1392795521
3 0.8284487518 22.5432372821
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.997108181865983
@@ 7 2 -108.568628531327150
@@ 7 3 -108.517034032523057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4891 %
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
||T1||/||T2|| : 8.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.969358 |
| 7 1 | 2 2 | 10 | | 0.201490 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031536 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031914 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1982 %
Double Excitation Contribution (+/-): 0.3308 % / 1.4710 %
||T1||/||T2|| : 7.3825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.959421 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027176 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031691 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034743 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027684 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
||T1||/||T2|| : 4.6801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.918724 |
| 7 1 | 2 2 | 10 | | -0.268987 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054906 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047259 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
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= 0.828449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348373 9.479722
2 0.776861 21.139463
3 0.828441 22.543031
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.517041625687185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4891 %
Double Excitation Contribution (+/-): 0.2873 % / 1.2236 %
||T1||/||T2|| : 8.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.969359 |
| 7 1 | 2 2 | 10 | | 0.201488 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031535 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.057020 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031915 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1983 %
Double Excitation Contribution (+/-): 0.3308 % / 1.4709 %
||T1||/||T2|| : 7.3826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.959411 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.027070 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.027172 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031690 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034742 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027683 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution (+/-): 0.3523 % / 4.0140 %
||T1||/||T2|| : 4.6800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.918717 |
| 7 1 | 2 2 | 10 | | -0.268987 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.054905 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | 0.042348 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.085640 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.059941 |
| 8 4 3 1 | 1 2 1 2 | 31 5 | (-) 2357 | 0.047258 |
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | 0.059945 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | 0.062403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
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= 0.776861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348457 9.482004
2 0.777054 21.144723
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= 0.777054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.348457 9.482005
2 0.777054 21.144716
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.568428751606731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4946 %
Double Excitation Contribution (+/-): 0.2862 % / 1.2192 %
||T1||/||T2|| : 8.0887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.969392 |
| 7 1 | 2 2 | 10 | | 0.201470 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.031433 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.056866 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031842 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.025514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2086 %
Double Excitation Contribution (+/-): 0.3294 % / 1.4620 %
||T1||/||T2|| : 7.4042
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.959402 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.026926 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | -0.026956 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.031496 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | 0.034656 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.027607 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026769
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.348457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349065 9.498548
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349065 9.498549
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.996417525810813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5316 %
Double Excitation Contribution (+/-): 0.2798 % / 1.1886 %
||T1||/||T2|| : 8.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | 0.969619 |
| 7 1 | 2 2 | 10 | | 0.201320 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (+) 1095 | 0.030808 |
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.055797 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | (-) 1399 | 0.031374 |
| 7 2 2 1 | 3 4 1 2 | 9 11 | (-) 5505 | -0.024975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024236
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.008984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4416074564 12.0167501665
2 0.4544389672 12.3659133372
3 0.9972397098 27.1362728937
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.903875327858700
@@ 8 2 -108.891043817047958
@@ 8 3 -108.348243074441086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4179 %
Double Excitation Contribution : 2.5821 %
||T1||/||T2|| : 6.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.683496 |
| 7 2 | 1 1 | 7 | | 0.683495 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.006428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9312 %
Double Excitation Contribution : 4.0688 %
||T1||/||T2|| : 4.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.680854 |
| 7 2 | 1 1 | 7 | | 0.680854 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075623 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040603 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075623 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195889
Printed all double excitations greater than 0.040342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0707 %
Double Excitation Contribution : 12.9293 %
||T1||/||T2|| : 2.5951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.647915 |
| 7 2 | 2 1 | 8 | | 0.648114 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086444 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086464 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082516 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082537 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080655 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082862 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096092 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.096071 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082832 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.186623
Printed all double excitations greater than 0.071915
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997240
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441658 12.018113
2 0.454506 12.367750
3 0.997306 27.138074
Converged root to diff. -0.000066 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.348176893568024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4179 %
Double Excitation Contribution : 2.5821 %
||T1||/||T2|| : 6.1423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.683496 |
| 7 2 | 1 1 | 7 | | 0.683495 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012344 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010962 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014763 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014017 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009700 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008212 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007322 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021823 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009700 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008212 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014163 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012843 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007263 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009799 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009338 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009799 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009338 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012843 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007263 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007913 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012344 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010962 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007322 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021823 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009700 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014763 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014017 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009700 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014163 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007913 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008406 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007307 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007034 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008144 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006740 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021628 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006662 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017572 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006570 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021628 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006570 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006662 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010621 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009787 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009619 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017572 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006583 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006583 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022620 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.007014 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012700 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012700 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008280 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022620 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.007014 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008280 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011392 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008406 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007307 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007034 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008144 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006740 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006662 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017572 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017572 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021628 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006570 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021628 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006570 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010621 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009787 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006662 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009619 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012700 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006583 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008280 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006583 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012700 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022620 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.007014 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022620 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.007014 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008280 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011392 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012344 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014711 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018342 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009700 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.014073 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013622 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.007270 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010536 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009700 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006571 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.017118 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010962 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007904 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008406 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010753 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014163 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013206 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009427 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006727 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011515 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007343 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006879 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012344 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.007270 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010536 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009700 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013622 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010962 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014711 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018342 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009700 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008406 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007904 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010753 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014163 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013206 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009427 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006727 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011515 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007343 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006880 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.017118 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.014073 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.006428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9342 %
Double Excitation Contribution : 4.0658 %
||T1||/||T2|| : 4.8575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.680863 |
| 7 2 | 1 1 | 7 | | 0.680863 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.075552 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040583 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.075552 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0930 %
Double Excitation Contribution : 12.9070 %
||T1||/||T2|| : 2.5976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 16 | | 0.647998 |
| 7 2 | 2 1 | 8 | | 0.648192 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.086388 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.086408 |
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.082389 |
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | 0.082410 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.080586 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.082734 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | 0.096002 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.095980 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.082708 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.080564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.186647
Printed all double excitations greater than 0.071853
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= 0.454506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443714 12.074059
2 0.457019 12.436127
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= 0.457019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443706 12.073859
2 0.457010 12.435882
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.888472521830323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4413 %
Double Excitation Contribution : 2.5587 %
||T1||/||T2|| : 6.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.683486 |
| 7 2 | 1 1 | 7 | | 0.683486 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.006398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0607 %
Double Excitation Contribution : 3.9393 %
||T1||/||T2|| : 4.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.681228 |
| 7 2 | 1 1 | 7 | | 0.681228 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.072339 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.040110 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.072339 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.040110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039695
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443745 12.074917
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.901737740920240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4413 %
Double Excitation Contribution : 2.5587 %
||T1||/||T2|| : 6.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.683486 |
| 7 2 | 1 1 | 7 | | 0.683486 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.012281 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.010865 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | 651 | 0.014783 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | 652 | -0.014124 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.009693 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | 376 | 0.008202 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | -0.007363 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.021842 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.009693 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | 383 | -0.008202 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.014090 |
| 1 3 5 2 | 3 6 1 1 | 47 12 | 674 | 0.012799 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | -0.007308 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | 681 | -0.009765 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009354 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | 858 | 0.009765 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009354 |
| 5 2 1 3 | 10 3 1 1 | 10 16 | 865 | -0.012799 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | 0.007308 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | 1027 | -0.007931 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.012281 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.010865 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | 0.007363 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.021842 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.009693 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | 842 | -0.014783 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | 843 | 0.014124 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.009693 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.014090 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | 1020 | 0.007931 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008377 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | 1313 | 0.007287 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 1316 | 0.007030 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.008115 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | -0.006744 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.021520 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.006657 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.017431 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | 1328 | -0.006562 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.021520 |
| 5 3 2 1 | 10 1 1 1 | 26 1 | 1337 | 0.006562 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.006657 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.010501 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.009693 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | 1624 | -0.009569 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.017431 |
| 5 4 2 2 | 7 2 1 1 | 23 16 | 1934 | 0.006539 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | 1939 | -0.006539 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.022512 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.006995 |
| 5 1 2 3 | 3 1 1 1 | 19 18 | 2010 | -0.012669 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | 2015 | 0.012669 |
| 5 1 2 3 | 9 6 1 1 | 25 23 | 2216 | -0.008269 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | 2064 | -0.022512 |
| 2 1 5 3 | 1 2 1 1 | 34 19 | 2065 | -0.006995 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | 2520 | -0.008269 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011351 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008377 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | 2833 | -0.007287 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 2836 | -0.007030 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.008115 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | 0.006744 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.006657 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.017431 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.017431 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.021520 |
| 5 2 3 1 | 4 1 1 1 | 23 1 | 2854 | 0.006562 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.021520 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | 2861 | 0.006562 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.010501 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.009693 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.006657 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | 3144 | 0.009569 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | 3646 | 0.012669 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | 3570 | -0.006539 |
| 8 1 2 2 | 3 12 1 1 | 19 26 | 3850 | -0.008269 |
| 5 1 3 2 | 11 5 1 1 | 30 19 | 3581 | -0.006539 |
| 5 1 3 2 | 7 7 1 1 | 26 21 | 3657 | 0.012669 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | 3698 | -0.022512 |
| 5 1 3 2 | 9 8 1 1 | 28 22 | 3699 | -0.006995 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.022512 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.006995 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | 3508 | 0.008269 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011351 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.012281 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.014209 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.018426 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.009693 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | 4756 | 0.013893 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.013223 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.006789 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.010708 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.009693 |
| 7 1 2 1 | 1 4 1 2 | 7 17 | 4758 | 0.006556 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | 4763 | 0.016927 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.010865 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.007854 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.008164 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010610 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.014090 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.013006 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | 4744 | 0.009295 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | 4747 | -0.006713 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.011389 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | 4771 | -0.007292 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | 4774 | -0.006871 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.012281 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.006789 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.010708 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.009693 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.013223 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.010865 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.014209 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.018426 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.009693 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.008164 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.007854 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010610 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.014090 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.013006 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | 5176 | -0.009295 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | 5179 | 0.006713 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.011389 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | 5203 | 0.007292 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | 5206 | 0.006871 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | 5188 | -0.016927 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | 5195 | -0.013893 |
| 6 3 3 3 | 7 1 1 1 | 21 34 | 5197 | -0.006556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.006398
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.933076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4051598796 11.0249611496
2 0.4344812793 11.8228370238
3 0.8333093691 22.6755014091
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.940322904696075
@@ 8 2 -108.911001504947208
@@ 8 3 -108.512173415144190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3226 %
Double Excitation Contribution (+/-): 0.1181 % / 0.5593 %
||T1||/||T2|| : 12.1090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685645 |
| 7 2 | 1 1 | 7 | | 0.685645 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003885 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006538 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004233 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007968 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008666 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004233 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003488 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006233 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004312 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006233 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004312 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003488 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004111 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003885 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007295 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007968 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004533 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008666 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003488 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006538 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004111 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004254 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003572 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004187 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011055 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003629 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005519 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003404 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005206 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005500 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004796 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004735 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008735 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003339 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010310 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003545 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005090 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005135 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011049 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003460 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006411 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004014 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004291 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004678 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010255 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003767 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003740 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004088 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005349 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004254 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003572 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004187 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008735 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005206 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011055 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003404 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005500 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004796 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003629 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004735 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005519 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005135 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006411 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003339 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003740 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010310 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004678 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010255 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003767 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004014 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004291 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011049 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003460 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004088 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003545 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005090 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005349 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004775 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006348 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009652 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006436 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004120 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003779 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006094 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003398 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004985 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004972 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008319 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003603 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005449 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003856 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003547 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005298 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007104 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003975 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006634 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004086 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004714 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003337 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005758 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003801 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003471 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004775 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006348 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007295 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003398 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004533 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004985 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003488 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004972 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003779 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006094 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003603 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005449 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009652 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006436 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003547 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003856 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005298 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007104 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003975 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006634 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004086 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004714 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003337 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005758 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003801 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003471 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008319 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7979 %
Double Excitation Contribution (+/-): 0.1469 % / 1.0552 %
||T1||/||T2|| : 9.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687909 |
| 7 2 | 1 1 | 7 | | -0.687909 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038702 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021928
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8267 %
Double Excitation Contribution (+/-): 0.7251 % / 96.4482 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.112879 |
| 8 1 | 1 2 | 4 | | 0.118998 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666638 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.033625
Printed all double excitations greater than 0.197153
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.833309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405487 11.033866
2 0.434985 11.836536
3 0.835998 22.748668
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.835998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405480 11.033671
2 0.434975 11.836272
3 0.835931 22.746839
Converged root to diff. 0.000067 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.509551805729458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3245 %
Double Excitation Contribution (+/-): 0.1176 % / 0.5579 %
||T1||/||T2|| : 12.1255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685629 |
| 7 2 | 1 1 | 7 | | 0.685629 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003881 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004382 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006546 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004231 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007954 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008667 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004231 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003492 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006224 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006224 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003492 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004113 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003881 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007250 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007954 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004520 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008667 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003480 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004382 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006546 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004113 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004252 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003570 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003461 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004185 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.011041 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003627 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005503 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003403 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005201 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005487 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004786 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004732 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008716 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003334 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010275 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003537 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005079 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005134 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.011033 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003456 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006408 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004011 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004285 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004661 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010234 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003760 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003737 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004086 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005345 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004252 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003570 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003461 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004185 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008716 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005201 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.011041 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003403 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005487 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004786 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003627 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004732 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005503 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005134 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006408 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003334 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003737 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010275 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004661 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010234 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003760 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004011 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004285 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.011033 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003456 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004086 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003537 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005079 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005345 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004771 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006340 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009602 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006443 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004107 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003748 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.006064 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.003362 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004994 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004971 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008298 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003595 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005436 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003853 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003533 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005287 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007095 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003963 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006619 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004075 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004700 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003335 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005744 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003797 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003470 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004771 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006340 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007250 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.003362 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004520 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004994 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003480 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004971 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003748 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.006064 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003595 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005436 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009602 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006443 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003533 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003853 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005287 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007095 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003963 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006619 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004075 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004700 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003335 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005744 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003797 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003470 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008298 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8065 %
Double Excitation Contribution (+/-): 0.1464 % / 1.0472 %
||T1||/||T2|| : 9.0986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687920 |
| 7 2 | 1 1 | 7 | | -0.687920 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038336 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.038336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8666 %
Double Excitation Contribution (+/-): 0.7213 % / 96.4120 %
||T1||/||T2|| : 0.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | -0.114009 |
| 8 1 | 1 2 | 4 | | 0.119564 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.666442 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.666441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.033862
Printed all double excitations greater than 0.197113
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= 0.434975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406594 11.063982
2 0.436669 11.882374
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= 0.436669
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406590 11.063888
2 0.436665 11.882250
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.908818126282725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3308 %
Double Excitation Contribution (+/-): 0.1161 % / 0.5530 %
||T1||/||T2|| : 12.1834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685577 |
| 7 2 | 1 1 | 7 | | 0.685577 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003867 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004384 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006568 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004225 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008660 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004225 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003504 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006192 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006192 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003504 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004117 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003867 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007101 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004475 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008660 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003449 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004384 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006568 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004117 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004244 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003561 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004176 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010992 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003619 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005447 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003399 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005181 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005445 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004755 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004720 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008661 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010161 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003503 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005044 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005131 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010983 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006392 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004004 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004264 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010167 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003738 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003727 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005330 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004244 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003561 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004176 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008661 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005181 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010992 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003399 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005445 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004755 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003619 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004720 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005447 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005131 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006392 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003727 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010161 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010167 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003738 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004004 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004264 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010983 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003503 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005044 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005330 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004752 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006312 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009436 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006463 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004060 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003646 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005954 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005021 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004970 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008223 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003577 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005399 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003839 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003477 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005248 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007064 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003910 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006555 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004033 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004654 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003331 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005697 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003783 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003469 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004752 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006312 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007101 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004475 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005021 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003449 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004970 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003646 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005954 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003577 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005399 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009436 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006463 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003477 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003839 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005248 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007064 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003910 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006555 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004033 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004654 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003331 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005697 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003783 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003469 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008223 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8351 %
Double Excitation Contribution (+/-): 0.1445 % / 1.0204 %
||T1||/||T2|| : 9.2110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.687957 |
| 7 2 | 1 1 | 7 | | -0.687957 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.037129 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.037129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021586
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406667 11.065980
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.938815503468390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3312 %
Double Excitation Contribution (+/-): 0.1161 % / 0.5527 %
||T1||/||T2|| : 12.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.685574 |
| 7 2 | 1 1 | 7 | | 0.685574 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.003865 |
| 5 3 1 2 | 10 6 2 1 | 24 12 | (-) 651 | 0.004386 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | -0.006567 |
| 6 3 2 2 | 6 1 1 1 | 34 7 | (-) 376 | 0.004224 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | (-) 658 | 0.007911 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.008658 |
| 7 3 3 2 | 5 1 1 1 | 41 7 | (-) 383 | 0.004224 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003503 |
| 1 3 5 2 | 10 6 1 1 | 54 12 | (-) 681 | 0.006191 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004313 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (-) 858 | 0.006191 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004313 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | -0.003503 |
| 5 2 1 3 | 1 6 1 1 | 1 19 | (-) 1027 | 0.004116 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.003865 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.007098 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (-) 835 | 0.007911 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (+) 836 | -0.004474 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.008658 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.003447 |
| 7 2 3 3 | 8 2 1 1 | 44 15 | (-) 842 | 0.004386 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.006567 |
| 1 2 5 3 | 7 5 1 1 | 51 18 | (-) 1020 | 0.004116 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004240 |
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 1313 | 0.003559 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 1316 | 0.003459 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004175 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.003385 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010990 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | -0.003621 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 1634 | 0.005444 |
| 5 3 2 1 | 1 1 1 1 | 17 1 | (-) 1328 | -0.003398 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.005179 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005444 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.004753 |
| 8 3 3 1 | 3 1 1 2 | 33 8 | (-) 1624 | -0.004719 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.008658 |
| 5 4 2 2 | 12 2 1 1 | 28 16 | (-) 1939 | 0.003316 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | -0.010155 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (+) 1951 | -0.003501 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.005041 |
| 6 1 1 3 | 5 1 2 1 | 13 18 | (+) 2004 | -0.005130 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.010981 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | 0.003445 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.006391 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | (-) 2048 | 0.004003 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.004263 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (+) 2026 | -0.004606 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | (-) 2026 | 0.010165 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | (-) 2027 | 0.003737 |
| 2 1 5 3 | 7 12 1 1 | 40 29 | (-) 2471 | -0.003725 |
| 6 7 1 5 | 1 1 2 1 | 9 31 | (-) 2520 | -0.004080 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005329 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004240 |
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 2833 | 0.003559 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 2836 | 0.003459 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004175 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.003385 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.008658 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.005179 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010990 |
| 5 2 3 1 | 11 1 1 1 | 30 1 | (-) 2861 | -0.003398 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005444 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.004753 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | -0.003621 |
| 5 2 3 1 | 14 1 1 2 | 33 8 | (-) 3144 | -0.004719 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | (-) 3151 | 0.005444 |
| 7 1 1 2 | 7 7 1 1 | 7 21 | (+) 3638 | -0.005130 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.006391 |
| 8 1 2 2 | 3 5 1 1 | 19 19 | (-) 3570 | -0.003316 |
| 5 1 3 2 | 6 2 1 1 | 25 16 | (-) 3456 | 0.003725 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | -0.010155 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (+) 3660 | -0.004606 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | (-) 3660 | 0.010165 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | (-) 3661 | 0.003737 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | (-) 3695 | -0.004003 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.004263 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.010981 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | 0.003445 |
| 3 1 5 2 | 4 3 1 1 | 37 17 | (-) 3508 | -0.004080 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (+) 3585 | -0.003501 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.005041 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005329 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004750 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006311 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.009427 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006462 |
| 8 1 1 1 | 2 4 2 2 | 5 17 | (-) 4756 | -0.004058 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.003641 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.005947 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005020 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004969 |
| 7 1 2 1 | 6 4 1 2 | 12 17 | (-) 4763 | -0.008220 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (+) 4691 | -0.003576 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005398 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.003837 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.003474 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.005247 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007063 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003906 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.006550 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (+) 4744 | 0.004032 |
| 6 1 3 1 | 4 3 1 2 | 18 16 | (-) 4744 | -0.004653 |
| 6 1 3 1 | 7 3 1 2 | 21 16 | (-) 4747 | 0.003330 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.005694 |
| 6 1 3 1 | 6 4 1 2 | 20 17 | (-) 4771 | 0.003781 |
| 4 1 5 1 | 1 4 1 2 | 23 17 | (-) 4774 | 0.003467 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004750 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006311 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.007098 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (+) 5135 | 0.004474 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005020 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.003447 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004969 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.003641 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.005947 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (+) 5123 | 0.003576 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005398 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.009427 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006462 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.003474 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.003837 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005247 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007063 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003906 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.006550 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (+) 5176 | 0.004032 |
| 4 2 5 2 | 3 7 1 1 | 25 33 | (-) 5176 | -0.004653 |
| 8 3 1 3 | 3 1 1 1 | 3 34 | (-) 5179 | 0.003330 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.005694 |
| 8 3 1 3 | 2 2 1 1 | 2 35 | (-) 5203 | 0.003781 |
| 8 3 1 3 | 2 2 2 1 | 5 35 | (-) 5206 | 0.003467 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (-) 5188 | -0.008220 |
| 6 3 3 3 | 5 1 1 1 | 19 34 | (-) 5195 | -0.004058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9719314534
Total MP2 energy: -109.3250402152
Total CC2 energy: -109.3294078686
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6877500 | 18.71463 | 150943.674 | 95.07 |
| ^1Ag | 2 | 0.7881364 | 21.44628 | 172975.944 | 96.77 |
| ^1Ag | 3 | 0.8160773 | 22.20659 | 179108.252 | 92.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6364465 | 17.31859 | 139683.856 | 98.67 |
| ^3Ag | 2 | 0.7414526 | 20.17595 | 162730.041 | 99.01 |
| ^3Ag | 3 | 0.7985540 | 21.72976 | 175262.341 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 |
| ^1B3u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 |
| ^1B3u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 |
| ^3B3u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 |
| ^3B3u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5464597 | 14.86992 | 119934.034 | 94.11 |
| ^1B2u | 2 | 0.7499354 | 20.40678 | 164591.793 | 96.65 |
| ^1B2u | 3 | 0.7569434 | 20.59748 | 166129.880 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4475621 | 12.17878 | 98228.517 | 98.74 |
| ^3B2u | 2 | 0.7180189 | 19.53829 | 157586.939 | 98.97 |
| ^3B2u | 3 | 0.7551902 | 20.54977 | 165745.091 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8327626 | 22.66062 | 182770.257 | 97.11 |
| ^1B1g | 2 | 0.8370453 | 22.77716 | 183710.206 | 97.30 |
| ^1B1g | 3 | 1.2098323 | 32.92121 | 265527.487 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8191738 | 22.29085 | 179787.863 | 99.23 |
| ^3B1g | 2 | 0.8379353 | 22.80138 | 183905.534 | 99.13 |
| ^3B1g | 3 | 1.1998417 | 32.64935 | 263334.813 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4731895 | 12.87614 | 103853.079 | 97.88 |
| ^1B1u | 2 | 0.6430004 | 17.49693 | 141122.284 | 97.17 |
| ^1B1u | 3 | 0.7077379 | 19.25853 | 155330.520 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3767036 | 10.25063 | 82676.879 | 99.53 |
| ^3B1u | 2 | 0.4178143 | 11.36930 | 91699.629 | 99.51 |
| ^3B1u | 3 | 0.6709900 | 18.25857 | 147265.281 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 |
| ^1B2g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 |
| ^1B2g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 |
| ^3B2g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 |
| ^3B2g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4042979 | 11.00151 | 88733.141 | 95.71 |
| ^1B3g | 2 | 0.8083029 | 21.99504 | 177401.970 | 96.54 |
| ^1B3g | 3 | 0.8484038 | 23.08624 | 186203.100 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3530720 | 9.60758 | 77490.352 | 98.94 |
| ^3B3g | 2 | 0.7920789 | 21.55356 | 173841.218 | 98.94 |
| ^3B3g | 3 | 0.8403908 | 22.86820 | 184444.460 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4551063 | 12.38407 | 99884.294 | 98.21 |
| ^1Au | 2 | 0.4731892 | 12.87613 | 103853.021 | 97.88 |
| ^1Au | 3 | 1.0267647 | 27.93969 | 225348.805 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4178148 | 11.36932 | 91699.752 | 99.51 |
| ^3Au | 2 | 0.4542140 | 12.35979 | 99688.450 | 99.34 |
| ^3Au | 3 | 1.0134816 | 27.57824 | 222433.496 | 98.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6416578790
2 ^1Ag -108.5412714713
3 ^1Ag -108.5133306174
1 ^3Ag -108.6929613855
2 ^3Ag -108.5879552380
3 ^3Ag -108.5308538786
1 ^1B3u -108.7829481985
2 ^1B3u -108.5794724720
3 ^1B3u -108.5724644330
1 ^3B3u -108.8818458095
2 ^3B3u -108.6113889372
3 ^3B3u -108.5742176583
1 ^1B2u -108.7829481985
2 ^1B2u -108.5794724720
3 ^1B2u -108.5724644330
1 ^3B2u -108.8818458095
2 ^3B2u -108.6113889372
3 ^3B2u -108.5742176583
1 ^1B1g -108.4966452951
2 ^1B1g -108.4923625710
3 ^1B1g -108.1195756064
1 ^3B1g -108.5102340815
2 ^3B1g -108.4914725915
3 ^3B1g -108.1295661636
1 ^1B1u -108.8562184179
2 ^1B1u -108.6864074258
3 ^1B1u -108.6216699383
1 ^3B1u -108.9527042885
2 ^3B1u -108.9115936111
3 ^3B1u -108.6584178707
1 ^1B2g -108.9251099246
2 ^1B2g -108.5211050135
3 ^1B2g -108.4810041123
1 ^3B2g -108.9763358418
2 ^3B2g -108.5373289926
3 ^3B2g -108.4890170647
1 ^1B3g -108.9251099246
2 ^1B3g -108.5211050135
3 ^1B3g -108.4810041123
1 ^3B3g -108.9763358418
2 ^3B3g -108.5373289926
3 ^3B3g -108.4890170647
1 ^1Au -108.8743015331
2 ^1Au -108.8562186816
3 ^1Au -108.3026431557
1 ^3Au -108.9115930524
2 ^3Au -108.8751938652
3 ^3Au -108.3159262822
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3294078686
Total CCSD energy: -109.3293197931
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6903336 | 18.78493 | 151510.721 | 94.00 |
| ^1Ag | 2 | 0.7801061 | 21.22777 | 171213.493 | 94.10 |
| ^1Ag | 3 | 0.8296790 | 22.57671 | 182093.495 | 90.63 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6375780 | 17.34938 | 139932.194 | 98.60 |
| ^3Ag | 2 | 0.7387753 | 20.10310 | 162142.435 | 98.68 |
| ^3Ag | 3 | 0.7902866 | 21.50479 | 173447.864 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 |
| ^1B3u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 |
| ^1B3u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 |
| ^3B3u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 |
| ^3B3u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5355147 | 14.57210 | 117531.888 | 89.51 |
| ^1B2u | 2 | 0.7432244 | 20.22416 | 163118.898 | 95.98 |
| ^1B2u | 3 | 0.7546050 | 20.53385 | 165616.653 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4430422 | 12.05579 | 97236.518 | 98.35 |
| ^3B2u | 2 | 0.7134832 | 19.41487 | 156591.466 | 98.89 |
| ^3B2u | 3 | 0.7476320 | 20.34410 | 164086.265 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8175632 | 22.24703 | 179434.382 | 94.46 |
| ^1B1g | 2 | 0.8228597 | 22.39115 | 180596.833 | 95.25 |
| ^1B1g | 3 | 0.9008660 | 24.51381 | 197717.237 | 1.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8062604 | 21.93946 | 176953.710 | 98.69 |
| ^3B1g | 2 | 0.8227865 | 22.38916 | 180580.771 | 98.43 |
| ^3B1g | 3 | 0.9287304 | 25.27204 | 203832.756 | 1.75 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4616049 | 12.56091 | 101310.566 | 96.56 |
| ^1B1u | 2 | 0.6404279 | 17.42693 | 140557.680 | 96.02 |
| ^1B1u | 3 | 0.7145014 | 19.44257 | 156814.941 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3633670 | 9.88772 | 79749.837 | 99.43 |
| ^3B1u | 2 | 0.4079709 | 11.10145 | 89539.270 | 99.39 |
| ^3B1u | 3 | 0.6711126 | 18.26190 | 147292.191 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 |
| ^1B2g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 |
| ^1B2g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 |
| ^3B2g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 |
| ^3B2g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4024950 | 10.95245 | 88337.443 | 94.34 |
| ^1B3g | 2 | 0.7993442 | 21.75126 | 175435.771 | 95.06 |
| ^1B3g | 3 | 0.8472171 | 23.05395 | 185942.668 | 92.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3505466 | 9.53886 | 76936.075 | 98.78 |
| ^3B3g | 2 | 0.7846842 | 21.35234 | 172218.282 | 98.65 |
| ^3B3g | 3 | 0.8332391 | 22.67359 | 182874.846 | 97.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4470024 | 12.16355 | 98105.686 | 97.60 |
| ^1Au | 2 | 0.4616050 | 12.56091 | 101310.594 | 96.56 |
| ^1Au | 3 | 1.0089838 | 27.45585 | 221446.356 | 91.32 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4079714 | 11.10147 | 89539.382 | 99.39 |
| ^3Au | 2 | 0.4412966 | 12.00829 | 96853.403 | 99.01 |
| ^3Au | 3 | 0.9330764 | 25.39030 | 204786.602 | 4.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6389861452
2 ^1Ag -108.5492137118
3 ^1Ag -108.4996407732
1 ^3Ag -108.6917418001
2 ^3Ag -108.5905444927
3 ^3Ag -108.5390331693
1 ^1B3u -108.7938051012
2 ^1B3u -108.5860954018
3 ^1B3u -108.5747147927
1 ^3B3u -108.8862776156
2 ^3B3u -108.6158365707
3 ^3B3u -108.5816877544
1 ^1B2u -108.7938051012
2 ^1B2u -108.5860954018
3 ^1B2u -108.5747147927
1 ^3B2u -108.8862776156
2 ^3B2u -108.6158365707
3 ^3B2u -108.5816877544
1 ^1B1g -108.5117565856
2 ^1B1g -108.5064600709
3 ^1B1g -108.4284537676
1 ^3B1g -108.5230593605
2 ^3B1g -108.5065332539
3 ^3B1g -108.4005894121
1 ^1B1u -108.8677148832
2 ^1B1u -108.6888918760
3 ^1B1u -108.6148183437
1 ^3B1u -108.9659527966
2 ^3B1u -108.9213488562
3 ^3B1u -108.6582071853
1 ^1B2g -108.9268247852
2 ^1B2g -108.5299755971
3 ^1B2g -108.4821026515
1 ^3B2g -108.9787732403
2 ^3B2g -108.5446355553
3 ^3B2g -108.4960806792
1 ^1B3g -108.9268247852
2 ^1B3g -108.5299755971
3 ^1B3g -108.4821026515
1 ^3B3g -108.9787732403
2 ^3B3g -108.5446355553
3 ^3B3g -108.4960806792
1 ^1Au -108.8823173942
2 ^1Au -108.8677147582
3 ^1Au -108.3203359469
1 ^3Au -108.9213483468
2 ^3Au -108.8880232123
3 ^3Au -108.3962433698
Total SCF energy: -108.9719314534
Total RSTAR energy: -109.3293197931
Total CC3 energy: -109.3454827843
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6863638 | 18.67691 | 150639.440 | 92.07 |
| ^1Ag | 2 | 0.7745603 | 21.07686 | 169996.342 | 90.73 |
| ^1Ag | 3 | 0.8131001 | 22.12558 | 178454.832 | 54.88 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6342974 | 17.26011 | 139212.181 | 98.24 |
| ^3Ag | 2 | 0.7359501 | 20.02622 | 161522.385 | 98.33 |
| ^3Ag | 3 | 0.7842802 | 21.34135 | 172129.604 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 |
| ^1B3u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 |
| ^1B3u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 |
| ^3B3u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 |
| ^3B3u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5303363 | 14.43118 | 116395.362 | 85.07 |
| ^1B2u | 2 | 0.7353230 | 20.00916 | 161384.744 | 95.01 |
| ^1B2u | 3 | 0.7501120 | 20.41159 | 164630.553 | 91.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4421717 | 12.03210 | 97045.473 | 97.83 |
| ^3B2u | 2 | 0.7078478 | 19.26152 | 155354.640 | 98.59 |
| ^3B2u | 3 | 0.7409702 | 20.16282 | 162624.157 | 95.35 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7958627 | 21.65652 | 174671.665 | 1.60 |
| ^1B1g | 2 | 0.8099765 | 22.04058 | 177769.288 | 91.60 |
| ^1B1g | 3 | 0.8149672 | 22.17638 | 178864.615 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7695210 | 20.93973 | 168890.328 | 0.06 |
| ^3B1g | 2 | 0.7985267 | 21.72902 | 175256.350 | 97.46 |
| ^3B1g | 3 | 0.8146519 | 22.16780 | 178795.416 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4570097 | 12.43587 | 100302.025 | 96.06 |
| ^1B1u | 2 | 0.6250795 | 17.00928 | 137189.099 | 95.43 |
| ^1B1u | 3 | 0.7094623 | 19.30545 | 155708.981 | 92.59 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3635354 | 9.89230 | 79786.798 | 99.36 |
| ^3B1u | 2 | 0.4066643 | 11.06590 | 89252.491 | 99.33 |
| ^3B1u | 3 | 0.6670756 | 18.15205 | 146406.159 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 |
| ^1B2g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 |
| ^1B2g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 |
| ^3B2g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 |
| ^3B2g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4007537 | 10.90506 | 87955.275 | 92.99 |
| ^1B3g | 2 | 0.7904570 | 21.50943 | 173485.248 | 93.66 |
| ^1B3g | 3 | 0.8435220 | 22.95340 | 185131.668 | 88.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3490653 | 9.49855 | 76610.968 | 98.53 |
| ^3B3g | 2 | 0.7770540 | 21.14472 | 170543.646 | 98.21 |
| ^3B3g | 3 | 0.8284412 | 22.54303 | 181821.816 | 95.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4437450 | 12.07492 | 97390.779 | 97.44 |
| ^1Au | 2 | 0.4570103 | 12.43588 | 100302.158 | 96.06 |
| ^1Au | 3 | 0.9973059 | 27.13807 | 218883.341 | 87.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4066673 | 11.06598 | 89253.151 | 99.33 |
| ^3Au | 2 | 0.4366647 | 11.88225 | 95836.814 | 98.84 |
| ^3Au | 3 | 0.8359310 | 22.74684 | 183465.642 | 2.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.6591189851
2 ^1Ag -108.5709224514
3 ^1Ag -108.5323827328
1 ^3Ag -108.7111854098
2 ^3Ag -108.6095326401
3 ^3Ag -108.5612025941
1 ^1B3u -108.8151464898
2 ^1B3u -108.6101597790
3 ^1B3u -108.5953707861
1 ^3B3u -108.9033110726
2 ^3B3u -108.6376349569
3 ^3B3u -108.6045125984
1 ^1B2u -108.8151464898
2 ^1B2u -108.6101597790
3 ^1B2u -108.5953707861
1 ^3B2u -108.9033110726
2 ^3B2u -108.6376349569
3 ^3B2u -108.6045125984
1 ^1B1g -108.5496201138
2 ^1B1g -108.5355063022
3 ^1B1g -108.5305156270
1 ^3B1g -108.5759618237
2 ^3B1g -108.5469560901
3 ^3B1g -108.5308309190
1 ^1B1u -108.8884731264
2 ^1B1u -108.7204032525
3 ^1B1u -108.6360204594
1 ^3B1u -108.9819473791
2 ^3B1u -108.9388185100
3 ^3B1u -108.6784072329
1 ^1B2g -108.9447290593
2 ^1B2g -108.5550258265
3 ^1B2g -108.5019608327
1 ^3B2g -108.9964175258
2 ^3B2g -108.5684287516
3 ^3B2g -108.5170416257
1 ^1B3g -108.9447290593
2 ^1B3g -108.5550258265
3 ^1B3g -108.5019608327
1 ^3B3g -108.9964175258
2 ^3B3g -108.5684287516
3 ^3B3g -108.5170416257
1 ^1Au -108.9017377409
2 ^1Au -108.8884725218
3 ^1Au -108.3481768936
1 ^3Au -108.9388155035
2 ^3Au -108.9088181263
3 ^3Au -108.5095518057
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6045.949 1297.720
Date and time (Linux) : Wed Oct 9 09:44:05 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 40 minutes 47 seconds
Total wall time used in DALTON: 21 minutes 38 seconds
Date and time (Linux) : Wed Oct 9 09:44:05 2019
Host name : nazare070.cluster
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