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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:33:17 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.10000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 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 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:33:17 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -108.668041288 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010425
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.948819071 4.98D-01 -2.81D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.001160
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.959336958 1.00D-01 -1.05D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.006178
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.960141973 2.16D-02 -8.05D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005481
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.960187316 3.36D-03 -4.53D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005654
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.960188524 3.05D-04 -1.21D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005637
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.960188530 2.34D-05 -6.53D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005640
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.960188530 2.89D-06 -4.66D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005640
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.960188530 4.22D-07 -8.24D-13 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.960188530177 4.22D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.70560808 -1.42310901 -0.62654399 0.39729730 0.54934039
1.05180500 1.61080329 2.02133247 2.96107125 3.80973384
4.46849355 4.75952127 5.66296970 6.88137027 8.62440919
11.56106019
2 B3u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
3.99028667 5.31969330 5.47015568
3 B2u -0.58603144 0.53661822 1.29614333 2.59787671 3.92608502
3.99028667 5.31969330 5.47015568
4 B1g 1.05180500 3.80973384 4.75952127
5 B1u -15.70314218 -0.79940273 0.40491501 0.71006592 0.96138294
1.48681741 1.83338143 2.16602748 4.52583457 4.75959345
4.88194004 5.17336756 6.26289697 10.22424411 12.05535098
17.78781820
6 B2g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
4.89967631 6.02585087 6.59510737
7 B3g 0.12879023 0.69490659 1.91925834 3.05204718 4.39555773
4.89967631 6.02585087 6.59510737
8 Au 1.48681741 4.88194004 5.17336756
E(LUMO) : 0.12879023 au (symmetry 6)
- E(HOMO) : -0.58603144 au (symmetry 2)
------------------------------------------
gap : 0.71482167 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.960188530177
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.232915802904
@ Final gradient norm: 0.000000421989
Date and time (Linux) : Wed Oct 9 08:33:17 2019
Host name : nazare086.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 0.7044 -0.0215 0.0098 0.0329 0.0441 0.0000 -0.2632
2 N :s -0.0088 0.6033 0.2651 -0.1829 0.1212 0.0000 -1.3976
3 N :s 0.0036 -0.0002 -0.0135 -0.5580 0.0375 -0.0000 0.8095
4 N :s 0.0001 -0.1193 0.1852 2.2002 0.0928 -0.0000 -1.3557
5 N :pz -0.0051 -0.3155 0.6949 -0.1465 -0.0400 -0.0000 0.2525
6 N :pz 0.0037 0.0503 -0.0511 -0.0632 -0.8987 0.0000 -0.8030
7 N :pz 0.0016 0.0840 -0.0797 -0.0565 1.2823 0.0000 0.7321
8 N :dxx 0.0006 -0.0029 0.0022 -0.0597 -0.0077 0.0043 0.1047
9 N :dyy 0.0006 -0.0029 0.0022 -0.0597 -0.0077 -0.0043 0.1047
10 N :dzz 0.0010 0.0124 -0.0126 -0.0711 0.0311 -0.0000 0.1162
11 N :dxx 0.0014 -0.0053 -0.0049 -0.4133 0.0424 -0.3090 0.8618
12 N :dyy 0.0014 -0.0053 -0.0049 -0.4133 0.0424 0.3090 0.8618
13 N :dzz 0.0012 0.0102 -0.0192 -0.4429 -0.0056 -0.0000 0.2283
14 N :fxxz -0.0002 0.0001 -0.0005 -0.0048 0.0595 0.0034 0.0375
15 N :fyyz -0.0002 0.0001 -0.0005 -0.0048 0.0595 -0.0034 0.0375
16 N :fzzz -0.0001 -0.0038 0.0028 0.0063 0.0637 -0.0000 0.0526
Orbital 8 9 10 11 12 13
1 N :s 0.5373 0.1799 0.0000 0.2201 -0.0000 -0.2397
2 N :s 2.4580 0.7588 0.0000 0.9193 -0.0000 -0.8016
3 N :s -0.4187 0.0999 -0.0000 -0.4640 0.0000 0.3404
4 N :s -0.0582 -0.5289 0.0000 0.2422 0.0000 0.0780
5 N :pz 0.9450 -2.5821 0.0000 -0.6924 0.0000 -0.1712
6 N :pz -1.7252 3.8911 0.0000 0.9604 -0.0000 3.9411
7 N :pz 0.4431 0.4588 0.0000 -0.1973 -0.0000 -0.5918
8 N :dxx -0.0738 -0.0160 0.0632 0.1344 -0.4068 0.0950
9 N :dyy -0.0738 -0.0160 -0.0632 0.1344 0.4068 0.0950
10 N :dzz -0.0503 -0.0110 0.0000 -0.5320 0.0000 -0.1253
11 N :dxx -0.2312 0.1095 -0.0806 -0.4039 0.1757 0.0521
12 N :dyy -0.2312 0.1095 0.0806 -0.4039 -0.1757 0.0521
13 N :dzz -0.8841 -0.2919 -0.0000 0.1325 0.0000 0.1953
14 N :fxxz 0.1007 -0.1908 -0.3093 -0.0950 -0.0514 -0.5429
15 N :fyyz 0.1007 -0.1908 0.3093 -0.0950 0.0514 -0.5429
16 N :fzzz 0.1118 -0.3417 -0.0000 -0.0326 0.0000 -0.6583
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
2 N :px -0.0173 -1.0534 0.4164 4.7624 -0.0343 -0.0000 -0.8888
3 N :px -0.0172 0.8271 -0.1533 0.4248 0.1622 0.0000 0.1322
4 N :dxz -0.0171 0.0111 0.0061 0.0235 -0.4700 -0.0000 0.7153
5 N :dxz -0.0386 0.0625 0.6288 0.0693 0.2922 0.0000 -0.3890
6 N :fxxx 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
7 N :fxyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
8 N :fxzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 0.0000 0.4085
Orbital 8
1 N :px -0.8811
2 N :px 4.6773
3 N :px -0.1932
4 N :dxz 0.0721
5 N :dxz -0.0185
6 N :fxxx -0.7102
7 N :fxyy -0.7102
8 N :fxzz -0.5254
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6247 -0.0860 0.1029 -3.1132 -0.3264 -0.0000 -0.0153
2 N :py -0.0173 -1.0534 0.4164 4.7624 -0.0343 0.0000 -0.8888
3 N :py -0.0172 0.8271 -0.1533 0.4248 0.1622 -0.0000 0.1322
4 N :dyz -0.0171 0.0111 0.0061 0.0235 -0.4700 0.0000 0.7153
5 N :dyz -0.0386 0.0625 0.6288 0.0693 0.2922 -0.0000 -0.3890
6 N :fxxy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 0.4184 0.0477
7 N :fyyy 0.0002 0.0742 -0.0240 -0.3320 -0.0296 -0.1395 0.0477
8 N :fyzz 0.0062 0.0716 -0.0122 -0.3650 0.3122 -0.0000 0.4085
Orbital 8
1 N :py -0.8811
2 N :py 4.6773
3 N :py -0.1932
4 N :dyz 0.0721
5 N :dyz -0.0185
6 N :fxxy -0.7102
7 N :fyyy -0.7102
8 N :fyzz -0.5254
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0086 -0.1264 0.8136
2 N :dxy 0.6180 0.1611 -0.3515
3 N :fxyz -0.0067 0.6185 0.1029
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7039 0.0026 0.0334 -0.0282 -0.0004 0.0000 -0.0842
2 N :s -0.0119 0.6635 0.4405 -0.1073 -0.4542 0.0000 -0.6964
3 N :s 0.0035 0.0089 0.1629 -0.8886 -0.4906 0.0000 1.2829
4 N :s -0.0022 0.0220 3.5212 11.0709 9.5142 -0.0000 -3.0147
5 N :pz -0.0046 0.3090 -0.0478 -0.3672 0.7466 -0.0000 -0.8100
6 N :pz 0.0073 -0.0274 -0.1156 -0.4707 -0.4657 0.0000 -0.8257
7 N :pz 0.0028 -0.0281 -2.7401 -3.5262 -4.1462 0.0000 0.2153
8 N :dxx 0.0007 0.0022 0.0240 -0.0849 -0.0544 -0.0093 0.1422
9 N :dyy 0.0007 0.0022 0.0240 -0.0849 -0.0544 0.0093 0.1422
10 N :dzz 0.0011 -0.0010 0.0099 -0.0735 -0.0103 -0.0000 0.1225
11 N :dxx 0.0015 0.0061 0.0685 -0.7004 -0.5233 0.4349 0.8616
12 N :dyy 0.0015 0.0061 0.0685 -0.7004 -0.5233 -0.4349 0.8616
13 N :dzz 0.0006 0.0008 0.3128 -0.5132 0.1680 -0.0000 1.6314
14 N :fxxz -0.0003 0.0012 -0.0095 0.0261 0.0136 0.0004 -0.0231
15 N :fyyz -0.0003 0.0012 -0.0095 0.0261 0.0136 -0.0004 -0.0231
16 N :fzzz -0.0004 0.0012 -0.0259 -0.0155 -0.0516 -0.0000 -0.0458
Orbital 8 9 10 11 12
1 N :s 0.3950 0.0021 0.0074 0.0000 0.0000
2 N :s 2.0340 0.2974 0.0946 0.0000 0.0000
3 N :s -0.7444 1.0591 -0.2001 0.0000 0.0000
4 N :s 8.2432 1.3011 1.6855 -0.0000 -0.0000
5 N :pz -0.8582 1.4827 -1.6282 -0.0000 -0.0000
6 N :pz -0.1323 -2.7663 2.2479 0.0000 0.0000
7 N :pz -2.9449 -1.7187 -0.0942 0.0000 0.0000
8 N :dxx -0.0814 0.1993 0.0585 -0.4190 0.0372
9 N :dyy -0.0814 0.1993 0.0585 0.4190 -0.0372
10 N :dzz -0.0860 0.0429 -0.0207 -0.0000 -0.0000
11 N :dxx -1.0170 0.2090 -0.3149 0.2502 -0.1599
12 N :dyy -1.0170 0.2090 -0.3149 -0.2502 0.1599
13 N :dzz 0.0949 1.4973 -0.1361 -0.0000 -0.0000
14 N :fxxz -0.0448 -0.0920 0.1712 0.0221 0.4447
15 N :fyyz -0.0448 -0.0920 0.1712 -0.0221 -0.4447
16 N :fzzz -0.0648 -0.2852 -0.3551 -0.0000 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
2 N :px -0.1211 -0.9976 0.2059 5.2847 0.0000 -0.0983 6.6900
3 N :px 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
4 N :dxz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
5 N :dxz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
6 N :fxxx 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
7 N :fxyy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
8 N :fxzz 0.0091 0.0864 -0.0962 -0.4023 -0.0000 0.4916 -0.7588
Orbital 8
1 N :px 1.2154
2 N :px -3.1282
3 N :px -0.4323
4 N :dxz 0.4753
5 N :dxz 1.1671
6 N :fxxx 0.3557
7 N :fxyy 0.3557
8 N :fxzz -0.5879
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6817 -0.2766 -0.6081 -3.2215 -0.0000 -0.2952 -1.6989
2 N :py -0.1211 -0.9976 0.2059 5.2847 -0.0000 -0.0983 6.6900
3 N :py 0.4358 1.6500 -0.7818 0.3680 -0.0000 0.7143 -0.1563
4 N :dyz 0.0113 0.0132 -0.0348 0.0027 -0.0000 0.6814 0.3202
5 N :dyz 0.0041 -0.1625 1.5466 -0.5874 0.0000 -1.2440 -0.6391
6 N :fxxy 0.0099 0.0635 -0.0316 -0.3094 0.4493 0.0734 -0.8099
7 N :fyyy 0.0099 0.0635 -0.0316 -0.3094 -0.1498 0.0734 -0.8099
8 N :fyzz 0.0091 0.0864 -0.0962 -0.4023 0.0000 0.4916 -0.7588
Orbital 8
1 N :py 1.2154
2 N :py -3.1282
3 N :py -0.4323
4 N :dyz 0.4753
5 N :dyz 1.1671
6 N :fxxy 0.3557
7 N :fyyy 0.3557
8 N :fyzz -0.5879
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0186 -0.8379 0.0743
2 N :dxy 0.8698 0.5004 -0.3198
3 N :fxyz 0.0007 0.0441 0.8893
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:33:17 2019
Host name : nazare086.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -109.3855299495016880
Iter. 1: Coupled cluster CC2 energy : -109.3851398508836041
Iter. 2: Coupled cluster CC2 energy : -109.3933595680936151
Iter. 3: Coupled cluster CC2 energy : -109.3948602117813778
Iter. 4: Coupled cluster CC2 energy : -109.3947754262815408
Iter. 5: Coupled cluster CC2 energy : -109.3947763844169572
Iter. 6: Coupled cluster CC2 energy : -109.3947796147750040
Iter. 7: Coupled cluster CC2 energy : -109.3947795342191824
Iter. 8: Coupled cluster CC2 energy : -109.3947794251114374
Iter. 9: Coupled cluster CC2 energy : -109.3947794072139033
Iter. 10: Coupled cluster CC2 energy : -109.3947794117716228
CC2 energy converged to within 0.10D-07 is -109.394779411772
Final 2-norm of the CC vector function: 1.40602597D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total MP2 energy: -109.3855299495
Total CC2 energy: -109.3947794118
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6610874625 17.9891049380
2 0.7871644239 21.4198335741
3 0.8031253762 21.8541531809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.733691949288371
@@ 1 2 -108.607614987909443
@@ 1 3 -108.591654035557937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3033 %
Double Excitation Contribution : 5.6967 %
||T1||/||T2|| : 4.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.962056 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106558 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9906 %
Double Excitation Contribution : 4.0094 %
||T1||/||T2|| : 4.8930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.707001 |
| 2 2 | 1 1 | 40 | | -0.395361 |
| 3 3 | 1 1 | 47 | | -0.395361 |
| 5 5 | 1 2 | 68 | | -0.377569 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.062111 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.062111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.195950
Printed all double excitations greater than 0.040047
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7106 %
Double Excitation Contribution : 9.2894 %
||T1||/||T2|| : 3.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.495365 |
| 5 5 | 1 2 | 68 | | -0.797941 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.139185 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.139185 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | -0.084272 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | -0.084272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.190484
Printed all double excitations greater than 0.060957
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6197669063 16.8647154081
2 0.7477826764 20.3482017123
3 0.7764314461 21.1277743938
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775012505466648
@@ 1 2 -108.646996735399711
@@ 1 3 -108.618347965623428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2725 %
Double Excitation Contribution (+/-): 0.6034 % / 1.1241 %
||T1||/||T2|| : 7.5424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.968758 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.036719 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.036719 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.049211 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.049211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198265
Printed all double excitations greater than 0.026287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8527 %
Double Excitation Contribution (+/-): 0.3954 % / 0.7520 %
||T1||/||T2|| : 9.2821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.617461 |
| 2 2 | 1 1 | 40 | | -0.325920 |
| 3 3 | 1 1 | 47 | | -0.325920 |
| 5 5 | 1 2 | 68 | | 0.599981 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.026137 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.026137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7715 %
Double Excitation Contribution (+/-): 0.4702 % / 0.7583 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.584852 |
| 2 2 | 1 1 | 40 | | 0.560027 |
| 3 3 | 1 1 | 47 | | 0.560027 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.024448 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.024448 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | 0.027050 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | 0.027050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5041845652 13.7195599171
2 0.7006538119 19.0657600736
3 0.7567624479 20.5925537252
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.890594846544403
@@ 2 2 -108.694125599879882
@@ 2 3 -108.638016963880801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5449 %
Double Excitation Contribution : 8.4551 %
||T1||/||T2|| : 3.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.943213 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.165872 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.132921 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.066981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8900 %
Double Excitation Contribution : 3.1100 %
||T1||/||T2|| : 5.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.980839 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069681 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.049588 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | -0.037883 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.041885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3891 %
Double Excitation Contribution : 5.6109 %
||T1||/||T2|| : 4.1015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.966819 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.048438 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.059926 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.049824 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097490 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194308
Printed all double excitations greater than 0.047374
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4110654316 11.1856593940
2 0.6742976437 18.3485722546
3 0.7493449654 20.3907137605
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.983713980196541
@@ 2 2 -108.720481768072105
@@ 2 3 -108.645434446328679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2339 %
Double Excitation Contribution (+/-): 0.4552 % / 1.3109 %
||T1||/||T2|| : 7.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.973992 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.044075 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.043899 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2962 % / 0.6338 %
||T1||/||T2|| : 10.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.963264 |
| 2 1 | 1 3 | 15 | | 0.211991 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.019933 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023716 |
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.019662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0737 %
Double Excitation Contribution (+/-): 0.5697 % / 1.3566 %
||T1||/||T2|| : 7.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.210388 |
| 2 1 | 1 3 | 15 | | -0.962511 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | 0.033579 |
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | 0.035709 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | (-) 7301 | -0.029271 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.046557 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.047428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027758
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5041845652 13.7195599171
2 0.7006538119 19.0657600736
3 0.7567624479 20.5925537252
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.890594846544403
@@ 3 2 -108.694125599879882
@@ 3 3 -108.638016963880759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5449 %
Double Excitation Contribution : 8.4551 %
||T1||/||T2|| : 3.2905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.943213 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | 0.066981 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.132921 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.165872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8900 %
Double Excitation Contribution : 3.1100 %
||T1||/||T2|| : 5.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.980839 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.049588 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069681 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | -0.037883 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.041885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035270
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3891 %
Double Excitation Contribution : 5.6109 %
||T1||/||T2|| : 4.1015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.966819 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.048438 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | 0.049824 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.059926 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | -0.097110 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | -0.097490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194308
Printed all double excitations greater than 0.047374
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4110654316 11.1856593940
2 0.6742976437 18.3485722546
3 0.7493449654 20.3907137605
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.983713980196541
@@ 3 2 -108.720481768072105
@@ 3 3 -108.645434446328650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2339 %
Double Excitation Contribution (+/-): 0.4552 % / 1.3109 %
||T1||/||T2|| : 7.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.973992 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059227 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.044075 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0701 %
Double Excitation Contribution (+/-): 0.2962 % / 0.6338 %
||T1||/||T2|| : 10.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963264 |
| 3 1 | 1 3 | 15 | | 0.211991 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023716 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.019933 |
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.019662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.199068
Printed all double excitations greater than 0.019287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0737 %
Double Excitation Contribution (+/-): 0.5697 % / 1.3566 %
||T1||/||T2|| : 7.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.210388 |
| 3 1 | 1 3 | 15 | | -0.962511 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | 0.033579 |
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | 0.035709 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | (-) 7309 | -0.029271 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | 0.047428 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | 0.046557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027758
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8031515355 21.8548650115
2 0.8080634983 21.9885263180
3 1.2062150659 32.8227815967
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.591627876264710
@@ 4 2 -108.586715913482152
@@ 4 3 -108.188564345921080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0398 %
Double Excitation Contribution : 3.9602 %
||T1||/||T2|| : 4.9246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.691794 |
| 3 2 | 1 1 | 10 | | 0.691747 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | -0.042146 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | -0.050475 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.050479 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.042150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4015 %
Double Excitation Contribution : 3.5985 %
||T1||/||T2|| : 5.1758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.693126 |
| 3 2 | 1 1 | 10 | | -0.693112 |
+-----------------------------------------------------------------------------+
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.042407 |
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.045373 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.045373 |
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.042407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6370 %
Double Excitation Contribution : 6.3630 %
||T1||/||T2|| : 3.8361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.967319 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.123059 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | 8730 | -0.055217 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | 8738 | -0.055217 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.092690 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.092690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.193532
Printed all double excitations greater than 0.050450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7913873717 21.5347458293
2 0.8085095992 22.0006653420
3 1.2006325357 32.6708732247
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.603392040107735
@@ 4 2 -108.586269812544657
@@ 4 3 -108.194146876043860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.1973 % / 0.7908 %
||T1||/||T2|| : 10.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.702273 |
| 3 2 | 1 1 | 10 | | 0.702262 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.022656 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.022657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8606 %
Double Excitation Contribution (+/-): 0.2046 % / 0.9349 %
||T1||/||T2|| : 9.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.701903 |
| 3 2 | 1 1 | 10 | | 0.701923 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.025714 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | -0.025714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021349
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3546 %
Double Excitation Contribution (+/-): 0.5004 % / 1.1450 %
||T1||/||T2|| : 7.7315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.988617 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.035194 |
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.035194 |
| 6 5 3 1 | 3 4 1 2 | 20 18 | (-) 8730 | 0.026274 |
| 4 5 5 1 | 3 4 1 2 | 28 18 | (-) 8738 | 0.026274 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.046063 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.046062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198348
Printed all double excitations greater than 0.025655
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633459964 9.8871475080
2 0.5485429185 14.9266121104
3 0.6682689831 18.1845240551
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.031433415415961
@@ 5 2 -108.846236493292977
@@ 5 3 -108.726510428659680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7179 %
Double Excitation Contribution : 2.2821 %
||T1||/||T2|| : 6.5436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.690891 |
| 7 3 | 1 1 | 51 | | 0.690891 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.033934 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.033934 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.032883 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.032014 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.032883 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.032014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2706 %
Double Excitation Contribution : 2.7294 %
||T1||/||T2|| : 5.9697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.199803 |
| 6 2 | 1 1 | 43 | | 0.649955 |
| 7 3 | 1 1 | 51 | | 0.649955 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | -0.034530 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.034530 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.034440 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.034440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.197252
Printed all double excitations greater than 0.033042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4292 %
Double Excitation Contribution : 5.5708 %
||T1||/||T2|| : 4.1171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.960900 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.061916 |
| 1 1 5 1 | 4 4 1 3 | 62 30 | 2498 | 0.050225 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099651 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194349
Printed all double excitations greater than 0.047205
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 43
Start vector guessed from diagonal
... selected element no. 51
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2608284491 7.0975031404
2 0.3029730582 8.2443162920
3 0.6389595925 17.3869749653
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.133950962706535
@@ 5 2 -109.091806353571229
@@ 5 3 -108.755819819304591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4969 %
Double Excitation Contribution (+/-): 0.1629 % / 0.3401 %
||T1||/||T2|| : 14.0632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688510 |
| 7 3 | 1 1 | 51 | | 0.688510 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003529 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004052 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003243 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004315 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | 0.003243 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004315 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003529 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004052 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003801 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.003801 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010262 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.005544 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003937 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003132 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004642 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003265 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012317 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005361 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003910 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004272 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003713 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004545 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003239 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003265 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.004272 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003713 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004545 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003090 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004723 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010262 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008917 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003256 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003132 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004652 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | -0.002944 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003147 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010987 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005544 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003648 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003937 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (+) 4093 | 0.002953 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012317 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | -0.005361 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003910 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003239 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004642 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003867 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003811 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003867 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003811 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009062 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003345 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009062 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003345 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.005215 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004174 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003060 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003085 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003514 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003012 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004414 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.005215 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004809 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003121 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005428 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003685 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.006236 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003227 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003381 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003304 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006209 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009024 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007864 |
| 6 6 1 5 | 1 2 1 1 | 1 39 | (+) 8895 | -0.002999 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003685 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003852 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.009024 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009062 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003345 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009062 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003345 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004174 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003060 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003085 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003514 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003012 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.004414 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.005215 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005215 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.009024 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004809 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | -0.003121 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005428 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007864 |
| 7 1 1 3 | 7 11 1 1 | 7 35 | (+) 11596 | -0.002999 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.009024 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.003685 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003685 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.006236 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003227 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003381 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003304 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006209 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003852 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003265 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003265 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004723 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010987 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003648 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008917 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003256 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004652 |
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | 0.002944 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003090 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003147 |
| 7 2 2 3 | 1 1 1 1 | 10 17 | (+) 13140 | -0.002953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199496
Printed all double excitations greater than 0.002837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4683 %
Double Excitation Contribution (+/-): 0.1292 % / 0.4025 %
||T1||/||T2|| : 13.6782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.691959 |
| 7 3 | 1 1 | 51 | | -0.691959 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003432 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004239 |
| 5 1 1 1 | 6 4 3 3 | 34 30 | (-) 2470 | 0.003028 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004567 |
| 5 1 1 1 | 13 4 3 3 | 41 30 | (-) 2477 | -0.003028 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004567 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003432 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004239 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.003715 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.003715 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.004959 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.013016 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003863 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003469 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003153 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.010656 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.003700 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005241 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004455 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003437 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.002970 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.012603 |
| 1 2 5 2 | 12 2 2 1 | 83 41 | (-) 3443 | -0.005501 |
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003938 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.004044 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004001 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004653 |
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003377 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003424 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003463 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003795 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003437 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003153 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.004044 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.002970 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004001 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004653 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003463 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.009544 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004959 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.010656 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003497 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003700 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005241 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003424 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003795 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.006833 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.013016 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.004291 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003863 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003469 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.012603 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | (-) 4098 | 0.005501 |
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | -0.003938 |
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | -0.003377 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004455 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003478 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003729 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003478 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003729 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009057 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003360 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004086 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004352 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003170 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003092 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003567 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003042 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.004444 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.004922 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004981 |
| 6 1 1 2 | 4 5 2 1 | 12 26 | (+) 8191 | -0.003087 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005565 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.004187 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003746 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.003617 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.003431 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003245 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.007015 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003054 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003742 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003464 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006714 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.008696 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.003841 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003802 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004086 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.009057 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003360 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004352 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003170 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.003092 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003567 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003042 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.004444 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.004922 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.003841 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003245 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004981 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.003431 |
| 7 1 1 3 | 6 5 1 1 | 6 29 | (+) 11265 | 0.003087 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005565 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.004187 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003746 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.008696 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.003617 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007015 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003054 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.003742 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003464 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.006714 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.003802 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004662 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.004621 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.003686 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004374 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.004713 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004662 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.004621 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.009544 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.006833 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | 0.004291 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | 0.003497 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.003686 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004374 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.004713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2771 %
Double Excitation Contribution (+/-): 0.5863 % / 1.1365 %
||T1||/||T2|| : 7.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.969988 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048257 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048257 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.035003 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.035003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026252
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3189777711 8.6798266837
2 0.7343931476 19.9838540999
3 0.8886449541 24.1812592732
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.075801640677355
@@ 6 2 -108.660386264193221
@@ 6 3 -108.506134457635568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0837 %
Double Excitation Contribution : 4.9163 %
||T1||/||T2|| : 4.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.961766 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049309 |
| 1 2 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.047912 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.117296 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.095016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5321 %
Double Excitation Contribution : 3.4679 %
||T1||/||T2|| : 5.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.970355 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | 0.037681 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.050205 |
| 1 1 5 2 | 11 11 1 1 | 69 32 | 2673 | 0.045056 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.049995 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.046251 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.055851 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.051745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.037244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1619 %
Double Excitation Contribution : 9.8381 %
||T1||/||T2|| : 3.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.890974 |
| 6 1 | 2 3 | 18 | | 0.282185 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 7 1 1 | 5 28 | 2273 | 0.087159 |
| 5 1 1 2 | 9 12 1 1 | 9 33 | 2697 | 0.075602 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | -0.139795 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | -0.134869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062731
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
3 8.80889537D-01 4.68500410D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.27412163
2 0.71094022
3 0.88088954
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00468500
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2741450324 7.4598658059
2 0.7108978015 19.3445132117
3 0.8746269684 23.7998104762
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.120634379372859
@@ 6 2 -108.683881610232135
@@ 6 3 -108.520152443421367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7441 %
Double Excitation Contribution (+/-): 0.3772 % / 0.8787 %
||T1||/||T2|| : 8.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.978479 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034824 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.046216 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.034693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.2717 % / 0.7011 %
||T1||/||T2|| : 10.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.956658 |
| 5 2 | 3 1 | 27 | | -0.216007 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 11 11 1 1 | 69 32 | (-) 2673 | 0.020729 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.025543 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.021550 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.024362 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.021400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.3387 % / 0.9867 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.687225 |
| 5 2 | 2 1 | 26 | | -0.230222 |
| 6 1 | 2 3 | 18 | | -0.653972 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.026996 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.026738 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | -0.026079 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | -0.024142 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3189777711 8.6798266837
2 0.7343931476 19.9838540999
3 0.8886449541 24.1812592732
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.075801640677341
@@ 7 2 -108.660386264193235
@@ 7 3 -108.506134457635540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0837 %
Double Excitation Contribution : 4.9163 %
||T1||/||T2|| : 4.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.961766 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 6 3 3 | 40 20 | 1636 | 0.049309 |
| 1 3 5 1 | 13 5 1 3 | 71 19 | 1583 | -0.047912 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.095016 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.117296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195022
Printed all double excitations greater than 0.044345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5321 %
Double Excitation Contribution : 3.4679 %
||T1||/||T2|| : 5.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.970355 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | 2252 | 0.045056 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | 0.037681 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.050205 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.051745 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.046251 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.049995 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.055851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196502
Printed all double excitations greater than 0.037244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1619 %
Double Excitation Contribution : 9.8381 %
||T1||/||T2|| : 3.0273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.890974 |
| 7 1 | 2 3 | 18 | | 0.282185 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 4 1 1 | 5 28 | 2273 | 0.075602 |
| 5 1 1 3 | 9 9 1 1 | 9 33 | 2697 | 0.087159 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | -0.134869 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | -0.139795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.189907
Printed all double excitations greater than 0.062731
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
3 8.80889537D-01 4.68500410D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.27412163
2 0.71094022
3 0.88088954
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00468500
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2741450319 7.4598657913
2 0.7108978053 19.3445133128
3 0.8746269621 23.7998103061
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.120634379906932
@@ 7 2 -108.683881606518426
@@ 7 3 -108.520152449671045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7441 %
Double Excitation Contribution (+/-): 0.3772 % / 0.8787 %
||T1||/||T2|| : 8.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.978479 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.034693 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.046216 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.2717 % / 0.7011 %
||T1||/||T2|| : 10.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.956658 |
| 5 3 | 3 1 | 30 | | -0.216007 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 10 3 1 1 | 68 27 | (-) 2252 | 0.020729 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.024362 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.021400 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.021550 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.025543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6747 %
Double Excitation Contribution (+/-): 0.3386 % / 0.9867 %
||T1||/||T2|| : 8.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.687224 |
| 5 3 | 2 1 | 29 | | -0.230222 |
| 7 1 | 2 3 | 18 | | -0.653974 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.026738 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.026996 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | -0.024142 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | -0.026078 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3414540475 9.2914372778
2 0.3633458668 9.8871439815
3 0.9563273186 26.0229900966
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.053325364227035
@@ 8 2 -109.031433545012490
@@ 8 3 -108.438452093184623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0898 %
Double Excitation Contribution : 1.9102 %
||T1||/||T2|| : 7.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.690245 |
| 7 2 | 1 1 | 10 | | 0.690252 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007390 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007390 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | -0.006844 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.008608 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | 0.006845 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.008608 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | 880 | 0.005904 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.009290 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.010569 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.008005 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | 1266 | 0.006244 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | 887 | -0.005904 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.009290 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.009354 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.018830 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.018346 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.007369 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.007404 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014915 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023048 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008659 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.007404 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.009569 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.011496 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007027 |
| 1 3 5 2 | 12 6 2 1 | 83 15 | 1259 | -0.006030 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.009354 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014918 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023049 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008659 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.007404 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.018828 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.018346 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.007369 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.007404 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.009570 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.010569 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.008005 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | 1491 | -0.006245 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.011496 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007027 |
| 1 2 5 3 | 12 2 1 1 | 70 18 | 1498 | 0.006030 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.007025 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007598 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.007025 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007598 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019094 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.006865 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019094 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.006865 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009097 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.006041 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006388 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007273 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006254 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009200 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.010866 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.010866 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.006462 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.006462 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.005771 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.007013 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.007013 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.008329 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.008329 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.007414 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.018678 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | 0.005771 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007414 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007841 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.018679 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019094 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.006865 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019094 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.006865 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.010866 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009097 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.006041 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006388 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007274 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006255 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009200 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.010866 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | -0.005771 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.007013 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.008329 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.005771 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.006462 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.006462 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.007013 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.008329 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.018678 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.018678 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007414 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.007414 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007840 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.009354 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.006988 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.007404 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009714 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.006352 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.013307 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.005559 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.009326 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005574 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.008526 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.006440 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.009569 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014234 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011690 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.007404 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.008373 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.006352 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.006988 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.009354 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.007404 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.008527 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011690 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.007403 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.009325 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014234 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.013307 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005573 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.006440 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.009569 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.005559 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.008373 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.005528
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7179 %
Double Excitation Contribution : 2.2821 %
||T1||/||T2|| : 6.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.690893 |
| 7 2 | 1 1 | 10 | | 0.690890 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.032876 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.032013 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.032876 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.032013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.197705
Printed all double excitations greater than 0.030213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1961 %
Double Excitation Contribution : 4.8039 %
||T1||/||T2|| : 4.4516
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 | 19 | | 0.681399 |
| 7 2 | 2 1 | 11 | | 0.681315 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.053182 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.063536 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.063528 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.053189 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.050220 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.050226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195137
Printed all double excitations greater than 0.043836
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3029731839 8.2443197113
2 0.3398095608 9.2466885170
3 0.9466852506 25.7606160805
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.091806227911405
@@ 8 2 -109.054969850976804
@@ 8 3 -108.448094161154359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4684 %
Double Excitation Contribution (+/-): 0.1291 % / 0.4025 %
||T1||/||T2|| : 13.6785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691966 |
| 7 2 | 1 1 | 10 | | 0.691954 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.003715 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003715 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003432 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004238 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003432 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004238 |
| 5 3 1 2 | 12 2 3 1 | 40 11 | (-) 880 | 0.003028 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004567 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005554 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003777 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003105 |
| 6 3 2 2 | 5 2 1 1 | 47 11 | (-) 887 | 0.003028 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004567 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003437 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.007973 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.008458 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | 0.003754 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.009590 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010058 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.004048 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.004029 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003300 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003438 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009543 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.009588 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.006833 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.010058 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004292 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.004048 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.007974 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.008458 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.003754 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005554 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003497 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003777 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | -0.003105 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.004029 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003300 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003478 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003729 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003478 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003729 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009056 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003360 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004086 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004350 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003169 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003091 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003567 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003042 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004443 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004923 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003245 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007015 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004981 |
| 6 1 1 3 | 4 2 2 1 | 12 26 | (+) 3823 | -0.003087 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005565 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.003841 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.003431 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004187 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003054 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.003742 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003464 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006714 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004373 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003745 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003617 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003802 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.008696 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004086 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009057 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003360 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004923 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004351 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003170 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003091 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003567 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003042 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.004444 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004981 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.003430 |
| 7 1 1 2 | 6 8 1 1 | 6 29 | (+) 6897 | -0.003087 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005565 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004187 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003245 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003746 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.003841 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004373 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.008696 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003617 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007015 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003054 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003741 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003464 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006714 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003802 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004662 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004620 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003403 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.003686 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004001 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004653 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.002969 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004865 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004455 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.005579 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003152 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.004713 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006864 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004111 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.004044 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.002969 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009544 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.006833 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003403 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004291 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004661 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004620 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.003686 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005579 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004111 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004454 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006863 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003497 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004865 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003152 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004713 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004044 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004001 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.002917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2947 %
Double Excitation Contribution (+/-): 0.1591 % / 0.5462 %
||T1||/||T2|| : 11.8653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.694407 |
| 7 2 | 1 1 | 10 | | -0.694375 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | 0.003719 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.003719 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | 0.003444 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | -0.004329 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003445 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004329 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | 0.004671 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007340 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004019 |
| 5 3 1 2 | 6 7 1 1 | 6 16 | (-) 1266 | -0.003581 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004671 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004897 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004703 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.005891 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.009937 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | (-) 1230 | -0.004079 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011093 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.010874 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003995 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (+) 1245 | -0.004579 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.004811 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.003761 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003541 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004897 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004703 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.009819 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.011095 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | 0.008075 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.010874 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.004638 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | -0.003995 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.005889 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.009937 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | (-) 1469 | 0.004080 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (+) 1477 | 0.004578 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.004810 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.007339 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.003916 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004019 |
| 1 2 5 3 | 5 2 1 1 | 63 18 | (-) 1491 | 0.003581 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003762 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003541 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003534 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | -0.003821 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003535 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003821 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.004296 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004296 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016076 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.009145 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.015973 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004563 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004133 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003364 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003657 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.004625 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.007190 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | 0.005077 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | -0.005610 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004028 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.007025 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | -0.003938 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | -0.003434 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | 0.006862 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.004578 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.003556 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.007025 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004029 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003941 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.004296 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.004295 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016076 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.015972 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.004563 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004133 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | 0.003364 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.003657 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | 0.004625 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.005077 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005610 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (+) 6965 | 0.003556 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.007025 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | 0.004028 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004029 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004579 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.007025 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007190 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.003939 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003434 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006863 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003941 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004897 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004703 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005163 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | 0.004178 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | -0.004878 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | -0.005128 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004684 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.005894 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004810 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | -0.008706 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.004226 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004207 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009819 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.008075 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005163 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004638 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004897 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004703 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.005895 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004226 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004684 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008706 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003916 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005128 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.004811 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.004207 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004179 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003359
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7143 %
Double Excitation Contribution (+/-): 0.2588 % / 1.0269 %
||T1||/||T2|| : 8.7623
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 | 19 | | 0.689400 |
| 7 2 | 2 1 | 11 | | 0.689279 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.027039 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.027029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022678
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3947794117716228
Iter. 1: Coupled cluster CCSD energy : -109.3609017230458846
Iter. 2: Coupled cluster CCSD energy : -109.3735626661617033
Iter. 3: Coupled cluster CCSD energy : -109.3762340209038371
Iter. 4: Coupled cluster CCSD energy : -109.3771819954646247
Iter. 5: Coupled cluster CCSD energy : -109.3773316244658105
Iter. 6: Coupled cluster CCSD energy : -109.3773577201896359
Iter. 7: Coupled cluster CCSD energy : -109.3773636598221799
Iter. 8: Coupled cluster CCSD energy : -109.3773641346642052
Iter. 9: Coupled cluster CCSD energy : -109.3773640775114586
Iter. 10: Coupled cluster CCSD energy : -109.3773641015420992
Iter. 11: Coupled cluster CCSD energy : -109.3773640961791926
CCSD energy converged to within 0.10D-07 is -109.377364096179
Final 2-norm of the CC vector function: 3.07702442D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3947794118
Total CCSD energy: -109.3773640962
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6620879353 18.0163291880
2 0.6713630019 18.2687165891
3 0.7809814371 21.2515859451
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.715276160888280
@@ 1 2 -108.706001094278236
@@ 1 3 -108.596382659102687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3029 %
Double Excitation Contribution : 58.6971 %
||T1||/||T2|| : 0.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.608346 |
| 2 2 | 1 1 | 40 | | -0.130146 |
| 3 3 | 1 1 | 47 | | -0.130146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.280216 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.280216 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.559745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.128535
Printed all double excitations greater than 0.153228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.6488 %
Double Excitation Contribution : 45.3512 %
||T1||/||T2|| : 1.0977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.726818 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.237952 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.237952 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.495361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.147850
Printed all double excitations greater than 0.134687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6207 %
Double Excitation Contribution : 9.3793 %
||T1||/||T2|| : 3.1083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.620893 |
| 2 2 | 1 1 | 40 | | -0.390647 |
| 3 3 | 1 1 | 47 | | -0.390647 |
| 5 5 | 1 2 | 68 | | -0.459257 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.069076 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.134591 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | -0.069076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.190390
Printed all double excitations greater than 0.061251
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6251542338 17.0113120475
2 0.7422362173 20.1972748842
3 0.7625437141 20.7498699800
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.752209862337992
@@ 1 2 -108.635127878854178
@@ 1 3 -108.614820382125558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4372 %
Double Excitation Contribution (+/-): 0.3427 % / 1.2201 %
||T1||/||T2|| : 7.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.962759 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.045736 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.045736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025002
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4253 %
Double Excitation Contribution (+/-): 0.5151 % / 1.0596 %
||T1||/||T2|| : 7.9059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.528325 |
| 2 2 | 1 1 | 40 | | -0.449266 |
| 3 3 | 1 1 | 47 | | -0.449266 |
| 5 5 | 1 2 | 68 | | 0.502018 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.028540 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.028540 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.045655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9174 %
Double Excitation Contribution (+/-): 0.7867 % / 1.2958 %
||T1||/||T2|| : 6.8569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.572676 |
| 2 2 | 1 1 | 40 | | 0.503842 |
| 3 3 | 1 1 | 47 | | 0.503842 |
| 5 5 | 1 2 | 68 | | 0.365321 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.071018 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.035665 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.035665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028862
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4878445172 13.2749245926
2 0.6867796612 18.6882252285
3 0.7486027095 20.3705159480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.889519578967793
@@ 2 2 -108.690584434978263
@@ 2 3 -108.628761386710963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8767 %
Double Excitation Contribution : 17.1233 %
||T1||/||T2|| : 2.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.896092 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.290178 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.148526 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.137984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.182073
Printed all double excitations greater than 0.082761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4710 %
Double Excitation Contribution : 4.5290 %
||T1||/||T2|| : 4.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.974118 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.068806 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046242 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.046427 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045122 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | -0.044390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4060 %
Double Excitation Contribution : 37.5940 %
||T1||/||T2|| : 1.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.749069 |
| 6 5 | 1 2 | 46 | | 0.225839 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.394151 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.372758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.157995
Printed all double excitations greater than 0.122628
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4049077673 11.0181008243
2 0.6612621366 17.9938580631
3 0.6784381085 18.4612400332
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.972456328927166
@@ 2 2 -108.716101959556426
@@ 2 3 -108.698925987675651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.2359 % / 1.9993 %
||T1||/||T2|| : 6.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.970259 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.043469 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.032098 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.081279 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.043430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7713 %
Double Excitation Contribution (+/-): 0.2536 % / 0.9751 %
||T1||/||T2|| : 8.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.976507 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.023538 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.022975 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9385 %
Double Excitation Contribution (+/-): 12.0925 % / 63.9690 %
||T1||/||T2|| : 0.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.167928 |
| 2 1 | 1 3 | 15 | | 0.440930 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.519383 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.330597 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.551247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.097854
Printed all double excitations greater than 0.174426
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4878445172 13.2749245926
2 0.6867796612 18.6882252285
3 0.7486027095 20.3705159480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.889519578967793
@@ 3 2 -108.690584434978277
@@ 3 3 -108.628761386710963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8767 %
Double Excitation Contribution : 17.1233 %
||T1||/||T2|| : 2.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.896092 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.148526 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.290178 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.137984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.182073
Printed all double excitations greater than 0.082761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4710 %
Double Excitation Contribution : 4.5290 %
||T1||/||T2|| : 4.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.974118 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046242 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.068806 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.046427 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045122 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | -0.044390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.4060 %
Double Excitation Contribution : 37.5940 %
||T1||/||T2|| : 1.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.749069 |
| 7 5 | 1 2 | 46 | | 0.225839 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.394151 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.372758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.157995
Printed all double excitations greater than 0.122628
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4049077673 11.0181008243
2 0.6612621366 17.9938580631
3 0.6784381085 18.4612400332
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.972456328927180
@@ 3 2 -108.716101959556426
@@ 3 3 -108.698925987675651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7648 %
Double Excitation Contribution (+/-): 0.2359 % / 1.9993 %
||T1||/||T2|| : 6.6135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.970259 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.081279 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.043469 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.032098 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.043430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7713 %
Double Excitation Contribution (+/-): 0.2536 % / 0.9751 %
||T1||/||T2|| : 8.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.976507 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.023538 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.022975 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.024074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9385 %
Double Excitation Contribution (+/-): 12.0925 % / 63.9690 %
||T1||/||T2|| : 0.5610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.167928 |
| 3 1 | 1 3 | 15 | | 0.440930 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.519383 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.330597 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.551247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.097854
Printed all double excitations greater than 0.174426
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7319624014 19.9177101326
2 0.7599890751 20.6803547168
3 0.7686885330 20.9170790101
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.645401694747548
@@ 4 2 -108.617375021120054
@@ 4 3 -108.608675563147131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.9177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0223 %
Double Excitation Contribution : 99.9777 %
||T1||/||T2|| : 0.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.010550 |
| 3 2 | 5 1 | 14 | | 0.010550 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482314 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482304 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482304 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.002984
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.9741 %
Double Excitation Contribution : 35.0259 %
||T1||/||T2|| : 1.3620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.566651 |
| 3 2 | 1 1 | 10 | | 0.566651 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.260807 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.261133 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.189887 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.261129 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.189892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.161213
Printed all double excitations greater than 0.118365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8221 %
Double Excitation Contribution : 91.1779 %
||T1||/||T2|| : 0.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.201860 |
| 3 2 | 1 1 | 10 | | 0.201860 |
| 4 1 | 1 3 | 7 | | -0.071406 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.338135 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.848497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.059404
Printed all double excitations greater than 0.190974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6665489818 18.1377204394
2 0.7226743588 19.6649696365
3 0.7425634116 20.2061782927
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.710815114345849
@@ 4 2 -108.654689737362361
@@ 4 3 -108.634800684602951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4723 %
Double Excitation Contribution (+/-): 0.0947 % / 97.4330 %
||T1||/||T2|| : 0.1592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.109087 |
| 3 2 | 1 1 | 10 | | -0.109087 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.488584 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.456668 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.488584 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.456668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.031447
Printed all double excitations greater than 0.197512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3091 %
Double Excitation Contribution (+/-): 0.2624 % / 81.4285 %
||T1||/||T2|| : 0.4734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.299450 |
| 3 2 | 1 1 | 10 | | 0.299450 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.477435 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.383043 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.477435 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.383043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.085578
Printed all double excitations greater than 0.180766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4220 %
Double Excitation Contribution (+/-): 0.7375 % / 97.8405 %
||T1||/||T2|| : 0.1201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.083215 |
| 3 2 | 1 1 | 10 | | 0.083215 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.336409 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.892046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.023850
Printed all double excitations greater than 0.198573
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3440539652 9.3621846370
2 0.5487937307 14.9334370570
3 0.6774693614 18.4348790843
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.033310130942553
@@ 5 2 -108.828570365518800
@@ 5 3 -108.699894734752775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3477 %
Double Excitation Contribution : 3.6523 %
||T1||/||T2|| : 5.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.685337 |
| 7 3 | 1 1 | 51 | | 0.685337 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.044003 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.044003 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.056666 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.044086 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.056666 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.044086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5078 %
Double Excitation Contribution : 3.4922 %
||T1||/||T2|| : 5.2569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.212535 |
| 5 1 | 2 3 | 30 | | 0.198819 |
| 6 2 | 1 1 | 43 | | 0.641217 |
| 7 3 | 1 1 | 51 | | 0.641217 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043273 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.046621 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.043273 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.046621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196477
Printed all double excitations greater than 0.037375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0691 %
Double Excitation Contribution : 5.9309 %
||T1||/||T2|| : 3.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.951119 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.058310 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.067732 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.084173 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.084173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193978
Printed all double excitations greater than 0.048707
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361113603 6.4249169401
2 0.2842754642 7.7355288766
3 0.6428950185 17.4940633558
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.141252735928219
@@ 5 2 -109.093088632023850
@@ 5 3 -108.734469077653685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4238 %
Double Excitation Contribution (+/-): 0.1551 % / 0.4211 %
||T1||/||T2|| : 13.1356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.687806 |
| 7 3 | 1 1 | 51 | | 0.687806 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003327 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004074 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004354 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004354 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003327 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004074 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004009 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004009 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.007009 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003137 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005366 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003412 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003528 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009760 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003118 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005176 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.003939 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004941 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003412 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003137 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003118 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005176 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.003528 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003939 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004941 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004601 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007009 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008525 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003090 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004277 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010985 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | 0.003477 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.009760 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005366 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003912 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003992 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003912 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003992 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003326 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010783 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003667 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010783 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003667 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007193 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004905 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003576 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003077 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004458 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003715 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003522 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005108 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004879 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007193 |
| 2 2 5 1 | 1 2 2 3 | 49 16 | (-) 7678 | -0.003060 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004629 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005173 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | 0.003119 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004071 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010232 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003037 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004193 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003453 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.003859 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008462 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011245 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | 0.003119 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007807 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004071 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003227 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004970 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011245 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010783 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003667 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003326 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010783 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003667 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004905 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003576 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003077 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004458 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003715 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003522 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005108 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007193 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004879 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007193 |
| 3 3 5 1 | 4 2 2 3 | 52 16 | (-) 10596 | -0.003060 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003119 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011245 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004629 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005173 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003119 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.007807 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011245 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004071 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004071 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.010232 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | -0.003037 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004193 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003453 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.003859 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008462 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003227 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.004970 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003412 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003412 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.004601 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010985 |
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003477 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008525 |
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003090 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.003036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3722 %
Double Excitation Contribution (+/-): 0.0976 % / 0.5302 %
||T1||/||T2|| : 12.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.691191 |
| 7 3 | 1 1 | 51 | | -0.691191 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003318 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004113 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004410 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004410 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003318 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004113 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004160 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004160 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007991 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014831 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.004589 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003818 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003660 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.011720 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004020 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005209 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005113 |
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | 0.003190 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003382 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.009461 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005076 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004062 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004836 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003914 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003455 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003490 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003382 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.003660 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005076 |
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | -0.003190 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004062 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.004836 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003455 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.004664 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007991 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.011720 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004020 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005209 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003914 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003490 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004157 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014831 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004589 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003818 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.009461 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005113 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003504 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003738 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003504 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003738 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003372 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011040 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003736 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004352 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004759 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003733 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003322 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004558 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003833 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003565 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005058 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003224 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004863 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007008 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004572 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005063 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005072 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003789 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004025 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004073 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003816 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.010682 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004260 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004040 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008762 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011085 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003344 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004056 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.004909 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004352 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003372 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011040 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003736 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.004759 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003733 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003322 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004558 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003833 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003565 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005058 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003224 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.004863 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007008 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003344 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004056 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003816 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004572 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004073 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005063 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005072 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003789 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011085 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004025 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010682 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004260 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004040 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.008762 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.004909 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.004808 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006219 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003198 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004003 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005384 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004928 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004415 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.006881 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003317 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004808 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006219 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003198 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004003 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004664 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005384 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004157 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003317 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004928 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004415 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.006881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2002 %
Double Excitation Contribution (+/-): 0.3048 % / 1.4950 %
||T1||/||T2|| : 7.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.957269 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.041881 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.041881 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.032082 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.027172 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.032082 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.027172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026831
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169361504 8.6242713587
2 0.7188878922 19.5619346385
3 0.8499528198 23.1283927386
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.060427945774322
@@ 6 2 -108.658476203982346
@@ 6 3 -108.527411276427046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.956536 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141959 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.088188 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.051807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4425 %
Double Excitation Contribution : 5.5575 %
||T1||/||T2|| : 4.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.954718 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.072955 |
| 1 1 5 2 | 6 6 1 1 | 64 27 | 2248 | 0.049246 |
| 1 1 5 2 | 7 6 1 1 | 65 27 | 2249 | 0.049137 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.067336 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.051717 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.056693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194363
Printed all double excitations greater than 0.047149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6570 %
Double Excitation Contribution : 46.3430 %
||T1||/||T2|| : 1.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.336579 |
| 6 1 | 1 2 | 9 | | -0.567524 |
| 6 1 | 2 3 | 18 | | -0.261349 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.493061 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.160715 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.359159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.146502
Printed all double excitations greater than 0.136151
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2688729161 7.3164042223
2 0.6956909629 18.9307140831
3 0.8220526212 22.3691897163
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.108491180128979
@@ 6 2 -108.681673133269314
@@ 6 3 -108.555311474978765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7163 %
Double Excitation Contribution (+/-): 0.2399 % / 1.0438 %
||T1||/||T2|| : 8.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976955 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.031676 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.051074 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5733 %
Double Excitation Contribution (+/-): 0.2202 % / 1.2065 %
||T1||/||T2|| : 8.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.950833 |
| 5 2 | 3 1 | 27 | | -0.232248 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.037577 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.025439 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.033434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.0171 %
Double Excitation Contribution (+/-): 7.3909 % / 48.5920 %
||T1||/||T2|| : 0.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.426111 |
| 6 1 | 1 2 | 9 | | -0.479576 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.393353 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.255525 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.510808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.132691
Printed all double excitations greater than 0.149643
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3169361504 8.6242713587
2 0.7188878922 19.5619346385
3 0.8499528198 23.1283927386
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.060427945774322
@@ 7 2 -108.658476203982346
@@ 7 3 -108.527411276427046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1640 %
Double Excitation Contribution : 5.8360 %
||T1||/||T2|| : 4.0168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.956536 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.088188 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141959 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.051807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4425 %
Double Excitation Contribution : 5.5575 %
||T1||/||T2|| : 4.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.954718 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.072955 |
| 1 1 5 3 | 13 8 1 1 | 71 32 | 2675 | 0.049246 |
| 1 1 5 3 | 1 8 2 1 | 72 32 | 2676 | 0.049137 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.051717 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.067336 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.056693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194363
Printed all double excitations greater than 0.047149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.6570 %
Double Excitation Contribution : 46.3430 %
||T1||/||T2|| : 1.0760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.336579 |
| 7 1 | 1 2 | 9 | | -0.567524 |
| 7 1 | 2 3 | 18 | | -0.261349 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.160715 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.493061 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.359159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.146502
Printed all double excitations greater than 0.136151
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2688729160 7.3164042223
2 0.6956909629 18.9307140833
3 0.8220526211 22.3691897146
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.108491180129889
@@ 7 2 -108.681673133265221
@@ 7 3 -108.555311475042089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7163 %
Double Excitation Contribution (+/-): 0.2399 % / 1.0438 %
||T1||/||T2|| : 8.7693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976955 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027724 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.051074 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5733 %
Double Excitation Contribution (+/-): 0.2202 % / 1.2065 %
||T1||/||T2|| : 8.3122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.950833 |
| 5 3 | 3 1 | 30 | | -0.232248 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.037577 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.025439 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.033434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.0171 %
Double Excitation Contribution (+/-): 7.3909 % / 48.5920 %
||T1||/||T2|| : 0.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.426111 |
| 7 1 | 1 2 | 9 | | -0.479576 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.255525 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.393353 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.510808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.132691
Printed all double excitations greater than 0.149643
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3261432347 8.8748088663
2 0.3440539823 9.3621851024
3 0.9302030742 25.3121132453
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.051220861500880
@@ 8 2 -109.033310113838283
@@ 8 3 -108.447161021982325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4606 %
Double Excitation Contribution : 2.5394 %
||T1||/||T2|| : 6.1952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.687574 |
| 7 2 | 1 1 | 10 | | 0.687574 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007699 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007699 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007944 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007944 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008490 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011672 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007616 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008490 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012301 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008211 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.022182 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.016733 |
| 7 3 3 2 | 4 6 1 1 | 54 15 | 1230 | 0.006452 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009572 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.015684 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023628 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.008416 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009572 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013915 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014012 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012301 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008211 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.015684 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023628 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.008416 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009572 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.022182 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.016733 |
| 5 2 1 3 | 13 2 3 1 | 41 18 | 1469 | -0.006452 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009572 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013915 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011672 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007616 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014012 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006654 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.007225 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006654 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.007225 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.021708 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007265 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.021708 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007265 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.008978 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.007551 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009247 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007495 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007419 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.009854 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014219 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014219 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007660 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007660 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008294 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008294 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010191 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010191 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008205 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.022773 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008205 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010438 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.022773 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.021707 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007265 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.021707 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007265 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014219 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.008978 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.007551 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009247 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007495 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007419 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.009854 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014219 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008294 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010191 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007660 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007660 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008294 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010191 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.022773 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.022773 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008205 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008205 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010438 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012301 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.013377 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009572 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.009616 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008211 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.015349 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006414 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010270 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.007220 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013915 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.017690 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.020272 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009572 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010073 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008211 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.013377 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012301 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009572 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.020272 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009572 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010270 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.017690 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.015349 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.007220 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013915 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006414 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010073 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.009616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197444
Printed all double excitations greater than 0.006374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3477 %
Double Excitation Contribution : 3.6523 %
||T1||/||T2|| : 5.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.685337 |
| 7 2 | 1 1 | 10 | | 0.685337 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.056665 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.044087 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.056665 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.044087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196314
Printed all double excitations greater than 0.038222
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4523 %
Double Excitation Contribution : 11.5477 %
||T1||/||T2|| : 2.7676
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 | 19 | | 0.655588 |
| 7 2 | 2 1 | 11 | | 0.655525 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.070665 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.094837 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.094830 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.070671 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.099192 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.086250 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.099199 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.086256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.188098
Printed all double excitations greater than 0.067964
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2842754971 7.7355297727
2 0.3188949752 8.6775736938
3 0.8397482312 22.8507117586
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.093088599093974
@@ 8 2 -109.058469120942206
@@ 8 3 -108.537615864985554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3722 %
Double Excitation Contribution (+/-): 0.0976 % / 0.5302 %
||T1||/||T2|| : 12.5811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.691190 |
| 7 2 | 1 1 | 10 | | 0.691190 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004161 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004161 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003318 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004113 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003318 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004113 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004410 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006587 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003498 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004410 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003382 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006643 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007454 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.010811 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009424 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003564 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003691 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003382 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.004665 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.010811 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004157 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009424 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003564 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006643 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007454 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006587 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003498 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003691 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003504 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003738 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003504 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003738 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011040 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003736 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003372 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004351 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004757 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003732 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003322 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004560 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003833 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003564 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005058 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007007 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003228 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004862 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003817 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.010681 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004259 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004572 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005063 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003344 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004056 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004073 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005073 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004039 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008762 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004415 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003788 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004025 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.004909 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011085 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003372 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004351 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011040 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003736 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007007 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004757 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003732 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003322 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004560 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003832 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003564 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005058 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003228 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004862 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004572 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004073 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005063 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005073 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003344 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003817 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003788 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004056 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004415 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011085 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004025 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.010681 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004259 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004039 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008762 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.004909 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004808 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006220 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005878 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004927 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004062 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.004837 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003199 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004003 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004713 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005115 |
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003190 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004032 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003658 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006882 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008448 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006908 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005077 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003199 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004003 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.004665 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004157 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005878 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004808 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006220 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004927 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004032 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006908 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005115 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008448 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004713 |
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003190 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.003658 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006882 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005077 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004062 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.004837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.003169
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.1196 % / 0.8918 %
||T1||/||T2|| : 9.8933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692670 |
| 7 2 | 1 1 | 10 | | -0.692671 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.028510 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.022231 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.028510 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.022231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6451 %
Double Excitation Contribution (+/-): 0.5984 % / 95.7564 %
||T1||/||T2|| : 0.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.112652 |
| 8 1 | 1 3 | 7 | | -0.143548 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.672880 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.672875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.038185
Printed all double excitations greater than 0.196321
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -109.3773640961791926
Iter. 1: Coupled cluster CC3 energy : -109.4024459018297506
Iter. 2: Coupled cluster CC3 energy : -109.3995888995224703
Iter. 3: Coupled cluster CC3 energy : -109.4004038541154813
Iter. 4: Coupled cluster CC3 energy : -109.4004853445885459
Iter. 5: Coupled cluster CC3 energy : -109.4004998305987471
Iter. 6: Coupled cluster CC3 energy : -109.4005100124768717
Iter. 7: Coupled cluster CC3 energy : -109.4005133266591088
Iter. 8: Coupled cluster CC3 energy : -109.4005137068674856
Iter. 9: Coupled cluster CC3 energy : -109.4005138353286810
Iter. 10: Coupled cluster CC3 energy : -109.4005138636700565
Iter. 11: Coupled cluster CC3 energy : -109.4005138850997696
Iter. 12: Coupled cluster CC3 energy : -109.4005138860032389
CC3 energy converged to within 0.10D-07 is -109.400513886003
Final 2-norm of the CC vector function: 5.13077141D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3773640962
Total CC3 energy: -109.4005138860
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.780981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5728444490 15.5878903943
2 0.6561132772 17.8537504705
3 0.6808034055 18.5256030379
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.827669437004388
@@ 1 2 -108.744400608825885
@@ 1 3 -108.719710480525507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2033 %
Double Excitation Contribution : 97.7967 %
||T1||/||T2|| : 0.1501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.075228 |
| 2 2 | 1 1 | 40 | | -0.078814 |
| 3 3 | 1 1 | 47 | | -0.078814 |
| 5 5 | 1 2 | 68 | | -0.039444 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358176 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358176 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.029687
Printed all double excitations greater than 0.197784
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.4241 %
Double Excitation Contribution : 23.5759 %
||T1||/||T2|| : 1.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.866682 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.104556 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.104556 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.242696 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.098939 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.242696 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.098939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.174842
Printed all double excitations greater than 0.097110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.2248 %
Double Excitation Contribution : 56.7752 %
||T1||/||T2|| : 0.8725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.638031 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.468003 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.468003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.131491
Printed all double excitations greater than 0.150699
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= 0.680803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575642 15.664016
2 0.657181 17.882797
3 0.683843 18.608306
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= 0.683843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575564 15.661895
2 0.657157 17.882144
3 0.683753 18.605853
Converged root to diff. 0.000090 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.716761356877413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2499 %
Double Excitation Contribution : 97.7501 %
||T1||/||T2|| : 0.1517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.075859 |
| 2 2 | 1 1 | 40 | | -0.079645 |
| 3 3 | 1 1 | 47 | | -0.079645 |
| 5 5 | 1 2 | 68 | | -0.040121 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358177 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358177 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.029999
Printed all double excitations greater than 0.197737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6160 %
Double Excitation Contribution : 20.3840 %
||T1||/||T2|| : 1.9763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.884585 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.105769 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.105769 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.214574 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.091547 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.214574 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.091547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.178456
Printed all double excitations greater than 0.090297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5772 %
Double Excitation Contribution : 62.4228 %
||T1||/||T2|| : 0.7759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.591482 |
| 1 1 | 2 3 | 28 | | -0.125390 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.493122 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | -0.493122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.122600
Printed all double excitations greater than 0.158016
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= 0.657157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576277 15.681293
2 0.657398 17.888709
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= 0.657398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.576271 15.681129
2 0.657397 17.888683
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.743116855062283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2605 %
Double Excitation Contribution : 97.7395 %
||T1||/||T2|| : 0.1521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.076048 |
| 2 2 | 1 1 | 40 | | -0.079814 |
| 3 3 | 1 1 | 47 | | -0.079814 |
| 5 5 | 1 2 | 68 | | -0.040282 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358178 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358178 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.758218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.030070
Printed all double excitations greater than 0.197727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3108 %
Double Excitation Contribution : 19.6892 %
||T1||/||T2|| : 2.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.888429 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.106020 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.106020 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | 0.208009 |
| 6 6 1 1 | 2 1 3 3 | 18 17 | 10358 | -0.089794 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.208009 |
| 7 7 1 1 | 2 1 3 3 | 18 17 | 11898 | -0.089794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.179233
Printed all double excitations greater than 0.088745
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.576271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578378 15.738473
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.578378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578328 15.737104
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.822185942291199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3025 %
Double Excitation Contribution : 97.6975 %
||T1||/||T2|| : 0.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.076691 |
| 2 2 | 1 1 | 40 | | -0.080519 |
| 3 3 | 1 1 | 47 | | -0.080519 |
| 5 5 | 1 2 | 68 | | -0.040854 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.358188 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.358188 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.757803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.030348
Printed all double excitations greater than 0.197684
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.762544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6192743543 16.8513123853
2 0.7273019115 19.7908917492
3 0.7458336964 20.2951672701
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.781239531737725
@@ 1 2 -108.673211974549616
@@ 1 3 -108.654680189580944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9719 %
Double Excitation Contribution (+/-): 0.4337 % / 1.5943 %
||T1||/||T2|| : 6.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.959476 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028572 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028572 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052972 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3853 %
Double Excitation Contribution (+/-): 11.9493 % / 1.6654 %
||T1||/||T2|| : 2.5189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.297754 |
| 2 2 | 1 1 | 40 | | -0.559830 |
| 3 3 | 1 1 | 47 | | -0.559830 |
| 5 5 | 1 2 | 68 | | 0.328250 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.327995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.185887
Printed all double excitations greater than 0.073796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5948 %
Double Excitation Contribution (+/-): 7.1845 % / 2.2207 %
||T1||/||T2|| : 3.1036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.724456 |
| 5 5 | 1 2 | 68 | | 0.591109 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.253590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190363
Printed all double excitations greater than 0.061336
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= 0.745834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619308 16.852230
2 0.727533 19.797187
3 0.745999 20.299659
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= 0.745999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619308 16.852234
2 0.727532 19.797166
3 0.745998 20.299646
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.654515596033335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9746 %
Double Excitation Contribution (+/-): 0.4332 % / 1.5922 %
||T1||/||T2|| : 6.9551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.959513 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028548 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028548 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052928 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197964
Printed all double excitations greater than 0.028463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7776 %
Double Excitation Contribution (+/-): 11.5732 % / 1.6492 %
||T1||/||T2|| : 2.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.300952 |
| 2 2 | 1 1 | 40 | | -0.559855 |
| 3 3 | 1 1 | 47 | | -0.559855 |
| 5 5 | 1 2 | 68 | | 0.330876 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.322601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.186309
Printed all double excitations greater than 0.072725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6303 %
Double Excitation Contribution (+/-): 7.1519 % / 2.2178 %
||T1||/||T2|| : 3.1101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.724428 |
| 5 5 | 1 2 | 68 | | 0.589993 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.252982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.190400
Printed all double excitations greater than 0.061220
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= 0.727532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619352 16.853430
2 0.727781 19.803938
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= 0.727781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619352 16.853436
2 0.727780 19.803914
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.672733423927241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9781 %
Double Excitation Contribution (+/-): 0.4323 % / 1.5896 %
||T1||/||T2|| : 6.9612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.959554 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028524 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028524 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052870 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197968
Printed all double excitations greater than 0.028439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1923 %
Double Excitation Contribution (+/-): 11.1748 % / 1.6329 %
||T1||/||T2|| : 2.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.304329 |
| 2 2 | 1 1 | 40 | | -0.559821 |
| 3 3 | 1 1 | 47 | | -0.559821 |
| 5 5 | 1 2 | 68 | | 0.333794 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.316787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.186754
Printed all double excitations greater than 0.071576
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619604 16.860290
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619604 16.860293
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.780909483494625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9997 %
Double Excitation Contribution (+/-): 0.4282 % / 1.5721 %
||T1||/||T2|| : 6.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.959765 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.028291 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.028291 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.052499 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.052499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.748603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4707190973 12.8089182119
2 0.6503703393 17.6974771828
3 0.6730551818 18.3147631464
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.929794788692220
@@ 2 2 -108.750143546654044
@@ 2 3 -108.727458704205844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8338 %
Double Excitation Contribution : 31.1662 %
||T1||/||T2|| : 1.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.815245 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.407591 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.200007 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.222612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.165932
Printed all double excitations greater than 0.111653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4892 %
Double Excitation Contribution : 77.5108 %
||T1||/||T2|| : 0.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.111960 |
| 2 1 | 1 3 | 15 | | -0.116521 |
| 6 5 | 1 2 | 46 | | 0.437660 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.447058 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.246432 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.661140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.094846
Printed all double excitations greater than 0.176080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4162 %
Double Excitation Contribution : 8.5838 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.953519 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.079114 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.058836 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.155221 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.062601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
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= 0.673055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471395 12.827318
2 0.652958 17.767897
3 0.673708 18.332520
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= 0.673708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471389 12.827156
2 0.652940 17.767407
3 0.673703 18.332387
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.726811043556864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3720 %
Double Excitation Contribution : 30.6280 %
||T1||/||T2|| : 1.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.818499 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.403689 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.198244 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.166580
Printed all double excitations greater than 0.110685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3795 %
Double Excitation Contribution : 77.6205 %
||T1||/||T2|| : 0.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.123926 |
| 2 1 | 1 3 | 15 | | -0.120307 |
| 6 5 | 1 2 | 46 | | 0.432270 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.452272 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.242648 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.659422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.094614
Printed all double excitations greater than 0.176205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6698 %
Double Excitation Contribution : 8.3302 %
||T1||/||T2|| : 3.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.954834 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.078936 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.149702 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.066029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191489
Printed all double excitations greater than 0.057724
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= 0.652940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471567 12.831986
2 0.653622 17.785957
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= 0.653622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471561 12.831820
2 0.653603 17.785455
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.746910411355856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5071 %
Double Excitation Contribution : 30.4929 %
||T1||/||T2|| : 1.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.819312 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.402720 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.197777 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.219117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166742
Printed all double excitations greater than 0.110441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3696 %
Double Excitation Contribution : 77.6304 %
||T1||/||T2|| : 0.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.127502 |
| 2 1 | 1 3 | 15 | | -0.121331 |
| 6 5 | 1 2 | 46 | | 0.430867 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.453546 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.241614 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.658902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.094593
Printed all double excitations greater than 0.176216
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473013 12.871347
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473003 12.871058
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.927511195953898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6219 %
Double Excitation Contribution : 29.3781 %
||T1||/||T2|| : 1.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.826003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.394471 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.194129 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.213228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.168074
Printed all double excitations greater than 0.108403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4012346345 10.9181497965
2 0.5720031025 15.5649961910
3 0.6267084454 17.0536042945
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.999279251547179
@@ 2 2 -108.828510783517629
@@ 2 3 -108.773805440636337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3990 %
Double Excitation Contribution (+/-): 0.2970 % / 3.3040 %
||T1||/||T2|| : 5.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963374 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049719 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038231 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.116018 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.070888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5664 %
Double Excitation Contribution (+/-): 20.1275 % / 75.3061 %
||T1||/||T2|| : 0.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.051720 |
| 2 1 | 1 3 | 15 | | 0.177898 |
| 2 1 | 2 3 | 16 | | -0.046662 |
| 6 5 | 1 2 | 46 | | 0.066469 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574826 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.429998 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.582079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.042738
Printed all double excitations greater than 0.195380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7647 %
Double Excitation Contribution (+/-): 34.7972 % / 55.4381 %
||T1||/||T2|| : 0.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.120904 |
| 6 5 | 1 2 | 46 | | 0.278592 |
| 6 5 | 2 2 | 47 | | -0.064609 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.567790 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.507342 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.499521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.062497
Printed all double excitations greater than 0.189985
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= 0.626708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401388 10.922331
2 0.573827 15.614622
3 0.628815 17.110914
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= 0.628815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401390 10.922391
2 0.573757 15.612722
3 0.628731 17.108647
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.771782675087735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4352 %
Double Excitation Contribution (+/-): 0.2958 % / 3.2690 %
||T1||/||T2|| : 5.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963568 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049538 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038113 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.115202 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.070256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6538 %
Double Excitation Contribution (+/-): 19.9483 % / 75.3979 %
||T1||/||T2|| : 0.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.053212 |
| 2 1 | 1 3 | 15 | | 0.179879 |
| 2 1 | 2 3 | 16 | | -0.046743 |
| 6 5 | 1 2 | 46 | | 0.066304 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574429 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.428003 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.583510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.043145
Printed all double excitations greater than 0.195291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8080 %
Double Excitation Contribution (+/-): 34.8373 % / 55.3548 %
||T1||/||T2|| : 0.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.129535 |
| 6 5 | 1 2 | 46 | | 0.275385 |
| 6 5 | 2 2 | 47 | | -0.064349 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.568017 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.508640 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.497341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.062635
Printed all double excitations greater than 0.189939
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= 0.573757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401544 10.926565
2 0.575624 15.663527
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= 0.575624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401547 10.926652
2 0.575565 15.661910
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.824949274776415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4715 %
Double Excitation Contribution (+/-): 0.2946 % / 3.2339 %
||T1||/||T2|| : 5.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963762 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049372 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.038008 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.114370 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.069599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7429 %
Double Excitation Contribution (+/-): 19.7638 % / 75.4933 %
||T1||/||T2|| : 0.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.054807 |
| 2 1 | 1 3 | 15 | | 0.181861 |
| 2 1 | 2 3 | 16 | | -0.046845 |
| 6 5 | 1 2 | 46 | | 0.066078 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.574142 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.425941 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.584928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.043556
Printed all double excitations greater than 0.195200
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402025 10.939664
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402026 10.939682
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.998487954361593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5747 %
Double Excitation Contribution (+/-): 0.2912 % / 3.1340 %
||T1||/||T2|| : 5.3099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964313 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.048843 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.037688 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.111999 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.067732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037015
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.748603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4707190973 12.8089182119
2 0.6503703393 17.6974771828
3 0.6730551818 18.3147631464
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.929794788692220
@@ 3 2 -108.750143546654044
@@ 3 3 -108.727458704205844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8338 %
Double Excitation Contribution : 31.1662 %
||T1||/||T2|| : 1.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.815245 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.200007 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.407591 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.222612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.165932
Printed all double excitations greater than 0.111653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4892 %
Double Excitation Contribution : 77.5108 %
||T1||/||T2|| : 0.5386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.111960 |
| 3 1 | 1 3 | 15 | | -0.116521 |
| 7 5 | 1 2 | 46 | | 0.437660 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.447058 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.661140 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.246432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.094846
Printed all double excitations greater than 0.176080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4162 %
Double Excitation Contribution : 8.5838 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.953519 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.079114 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.058836 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.062601 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.155221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058596
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= 0.673055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471395 12.827318
2 0.652958 17.767897
3 0.673708 18.332520
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= 0.673708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471389 12.827156
2 0.652940 17.767407
3 0.673703 18.332387
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.726811043556864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3720 %
Double Excitation Contribution : 30.6280 %
||T1||/||T2|| : 1.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.818499 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.198244 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.403689 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.219831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.166580
Printed all double excitations greater than 0.110685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3795 %
Double Excitation Contribution : 77.6205 %
||T1||/||T2|| : 0.5370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.123926 |
| 3 1 | 1 3 | 15 | | -0.120307 |
| 7 5 | 1 2 | 46 | | 0.432270 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.452272 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.659422 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.242648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.094614
Printed all double excitations greater than 0.176205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6698 %
Double Excitation Contribution : 8.3302 %
||T1||/||T2|| : 3.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.954834 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.078936 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.066029 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.149702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191489
Printed all double excitations greater than 0.057724
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= 0.652940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471567 12.831986
2 0.653622 17.785957
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= 0.653622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471561 12.831820
2 0.653603 17.785455
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.746910411355856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5071 %
Double Excitation Contribution : 30.4929 %
||T1||/||T2|| : 1.5098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.819312 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.197777 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.402720 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.219117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.166742
Printed all double excitations greater than 0.110441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3696 %
Double Excitation Contribution : 77.6304 %
||T1||/||T2|| : 0.5368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.127502 |
| 3 1 | 1 3 | 15 | | -0.121331 |
| 7 5 | 1 2 | 46 | | 0.430867 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.453546 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.658902 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.241614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.094593
Printed all double excitations greater than 0.176216
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473013 12.871347
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.473013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473003 12.871058
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.927511195953898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6219 %
Double Excitation Contribution : 29.3781 %
||T1||/||T2|| : 1.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.826003 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.194129 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.394471 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.213228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.168074
Printed all double excitations greater than 0.108403
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.678438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4012346345 10.9181497965
2 0.5720031025 15.5649961910
3 0.6267084454 17.0536042945
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.999279251547179
@@ 3 2 -108.828510783517629
@@ 3 3 -108.773805440636337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3990 %
Double Excitation Contribution (+/-): 0.2970 % / 3.3040 %
||T1||/||T2|| : 5.1740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963374 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.116018 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049719 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038231 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.070888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5664 %
Double Excitation Contribution (+/-): 20.1275 % / 75.3061 %
||T1||/||T2|| : 0.2187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.051720 |
| 3 1 | 1 3 | 15 | | 0.177898 |
| 3 1 | 2 3 | 16 | | -0.046662 |
| 7 5 | 1 2 | 46 | | 0.066469 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574826 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.429998 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.582079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.042738
Printed all double excitations greater than 0.195380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7647 %
Double Excitation Contribution (+/-): 34.7972 % / 55.4381 %
||T1||/||T2|| : 0.3290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.120904 |
| 7 5 | 1 2 | 46 | | 0.278592 |
| 7 5 | 2 2 | 47 | | -0.064609 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.507342 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.567790 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.499521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.062497
Printed all double excitations greater than 0.189985
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= 0.626708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401388 10.922331
2 0.573827 15.614622
3 0.628815 17.110914
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= 0.628815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401390 10.922391
2 0.573757 15.612722
3 0.628731 17.108647
Converged root to diff. 0.000083 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.771782675087735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4352 %
Double Excitation Contribution (+/-): 0.2958 % / 3.2690 %
||T1||/||T2|| : 5.2012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963568 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.115202 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049538 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038113 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.070256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6538 %
Double Excitation Contribution (+/-): 19.9483 % / 75.3979 %
||T1||/||T2|| : 0.2209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.053212 |
| 3 1 | 1 3 | 15 | | 0.179879 |
| 3 1 | 2 3 | 16 | | -0.046743 |
| 7 5 | 1 2 | 46 | | 0.066304 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574429 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.428003 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.583510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.043145
Printed all double excitations greater than 0.195291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8080 %
Double Excitation Contribution (+/-): 34.8373 % / 55.3548 %
||T1||/||T2|| : 0.3298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.129535 |
| 7 5 | 1 2 | 46 | | 0.275385 |
| 7 5 | 2 2 | 47 | | -0.064349 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.508640 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.568017 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.497341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.062635
Printed all double excitations greater than 0.189939
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= 0.573757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401544 10.926565
2 0.575624 15.663527
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= 0.575624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401547 10.926652
2 0.575565 15.661910
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.824949274776415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4715 %
Double Excitation Contribution (+/-): 0.2946 % / 3.2339 %
||T1||/||T2|| : 5.2288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963762 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.114370 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049372 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.038008 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.069599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196440
Printed all double excitations greater than 0.037569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7429 %
Double Excitation Contribution (+/-): 19.7638 % / 75.4933 %
||T1||/||T2|| : 0.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.054807 |
| 3 1 | 1 3 | 15 | | 0.181861 |
| 3 1 | 2 3 | 16 | | -0.046845 |
| 7 5 | 1 2 | 46 | | 0.066078 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.574142 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | 0.425941 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.584928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.043556
Printed all double excitations greater than 0.195200
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402025 10.939664
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402026 10.939682
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.998487954361593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5747 %
Double Excitation Contribution (+/-): 0.2912 % / 3.1340 %
||T1||/||T2|| : 5.3099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964313 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.111999 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.048843 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.037688 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.067732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196545
Printed all double excitations greater than 0.037015
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.768689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6459046054 17.5759583799
2 0.6474675777 17.6184890208
3 0.7158153666 19.4783269651
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.754609280625189
@@ 4 2 -108.753046308285079
@@ 4 3 -108.684698519359316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.010138 |
| 3 2 | 5 1 | 14 | | 0.010138 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482743 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482742 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482744 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.002867
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4347 %
Double Excitation Contribution : 99.5653 %
||T1||/||T2|| : 0.0661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.019258 |
| 3 2 | 1 1 | 10 | | -0.019258 |
| 4 1 | 1 3 | 7 | | -0.054570 |
| 8 5 | 1 2 | 27 | | 0.017684 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.266541 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.916456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.013187
Printed all double excitations greater than 0.199565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4092 %
Double Excitation Contribution : 92.5908 %
||T1||/||T2|| : 0.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.189644 |
| 3 2 | 1 1 | 10 | | 0.189644 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.587221 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.286066 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.587221 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.286066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.054440
Printed all double excitations greater than 0.192448
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= 0.715815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647249 17.612532
2 0.649665 17.678288
3 0.717239 19.517066
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= 0.717239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.647213 17.611560
2 0.649607 17.676711
3 0.717202 19.516059
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.683311893666925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.010148 |
| 3 2 | 5 1 | 14 | | 0.010148 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482697 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482697 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482697 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.002870
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4440 %
Double Excitation Contribution : 99.5560 %
||T1||/||T2|| : 0.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.019824 |
| 3 2 | 1 1 | 10 | | -0.019824 |
| 4 1 | 1 3 | 7 | | -0.054924 |
| 8 5 | 1 2 | 27 | | 0.017906 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.269180 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.916018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.013327
Printed all double excitations greater than 0.199555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6870 %
Double Excitation Contribution : 90.3130 %
||T1||/||T2|| : 0.3275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.216952 |
| 3 2 | 1 1 | 10 | | 0.216952 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.597345 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.243784 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.597345 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.243784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.062248
Printed all double excitations greater than 0.190066
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= 0.649607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648873 17.656735
2 0.652285 17.749581
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= 0.652285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648808 17.654976
2 0.652181 17.746753
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= 0.652181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648811 17.655045
2 0.652185 17.746863
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.748328659242404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.010158 |
| 3 2 | 5 1 | 14 | | 0.010158 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482647 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482647 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482647 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.002873
Printed all double excitations greater than 0.199979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4557 %
Double Excitation Contribution : 99.5443 %
||T1||/||T2|| : 0.0677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.020559 |
| 3 2 | 1 1 | 10 | | -0.020559 |
| 4 1 | 1 3 | 7 | | -0.055332 |
| 8 5 | 1 2 | 27 | | 0.018162 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.272196 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.915517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.013501
Printed all double excitations greater than 0.199544
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.648811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.648892 17.657257
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.751621597992056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0206 %
Double Excitation Contribution : 99.9794 %
||T1||/||T2|| : 0.0144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.010158 |
| 3 2 | 5 1 | 14 | | 0.010158 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482647 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.482647 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.482647 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.482647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.002873
Printed all double excitations greater than 0.199979
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.742563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5775400648 15.7156646011
2 0.6167219148 16.7818569752
3 0.6368564777 17.3297463011
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.822973821160986
@@ 4 2 -108.783791971172448
@@ 4 3 -108.763657408310905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8358 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0814 %
||T1||/||T2|| : 0.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.062011 |
| 3 2 | 1 1 | 10 | | -0.062011 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489144 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465338 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489144 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.018284
Printed all double excitations greater than 0.199162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6968 %
Double Excitation Contribution (+/-): 0.4888 % / 98.8144 %
||T1||/||T2|| : 0.0838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.058030 |
| 3 2 | 1 1 | 10 | | -0.058030 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.763241 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.265423 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.290696 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.265423 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.290696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.016695
Printed all double excitations greater than 0.199302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2769 %
Double Excitation Contribution (+/-): 0.3938 % / 96.3293 %
||T1||/||T2|| : 0.1841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.124098 |
| 3 2 | 1 1 | 10 | | 0.124098 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.231150 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.418612 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.440943 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.371778 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.440943 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.371778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.036205
Printed all double excitations greater than 0.196696
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= 0.636856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580311 15.791060
2 0.621123 16.901619
3 0.639820 17.410378
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= 0.639820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580236 15.789015
2 0.621005 16.898413
3 0.639741 17.408242
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.760772727576551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8567 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0606 %
||T1||/||T2|| : 0.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.062834 |
| 3 2 | 1 1 | 10 | | -0.062834 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489040 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465176 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489040 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.018511
Printed all double excitations greater than 0.199141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7785 %
Double Excitation Contribution (+/-): 0.4828 % / 98.7386 %
||T1||/||T2|| : 0.0886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.061315 |
| 3 2 | 1 1 | 10 | | -0.061315 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.752575 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.273804 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.295748 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.273804 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.295748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.017647
Printed all double excitations greater than 0.199220
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3963 %
Double Excitation Contribution (+/-): 0.3965 % / 96.2072 %
||T1||/||T2|| : 0.1875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.126436 |
| 3 2 | 1 1 | 10 | | 0.126436 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | -0.231962 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.427466 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.438704 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.368234 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.438704 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.368234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.036858
Printed all double excitations greater than 0.196574
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= 0.621005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580710 15.801915
2 0.621751 16.918695
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= 0.621751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580691 15.801408
2 0.621722 16.917910
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.778792109660415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8580 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0593 %
||T1||/||T2|| : 0.0930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.062883 |
| 3 2 | 1 1 | 10 | | -0.062883 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489031 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465158 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489031 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.018525
Printed all double excitations greater than 0.199140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7947 %
Double Excitation Contribution (+/-): 0.4817 % / 98.7236 %
||T1||/||T2|| : 0.0895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.061947 |
| 3 2 | 1 1 | 10 | | -0.061947 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.750630 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.275263 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.296693 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.275263 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.296693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.017829
Printed all double excitations greater than 0.199204
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581713 15.829208
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581688 15.828528
Converged root to diff. 0.000025 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.818826173129565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8685 %
Double Excitation Contribution (+/-): 0.0828 % / 99.0487 %
||T1||/||T2|| : 0.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.063293 |
| 3 2 | 1 1 | 10 | | -0.063293 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489002 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.465071 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.489002 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.465071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.018638
Printed all double excitations greater than 0.199130
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.677469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3355282688 9.1301886369
2 0.5121136844 13.9353222245
3 0.6709079624 18.2563343357
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.064985617155486
@@ 5 2 -108.888400201636998
@@ 5 3 -108.729605923556647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9032 %
Double Excitation Contribution : 4.0968 %
||T1||/||T2|| : 4.8383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.684812 |
| 7 3 | 1 1 | 51 | | 0.684812 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.070012 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049227 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.070012 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195860
Printed all double excitations greater than 0.040481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1638 %
Double Excitation Contribution : 3.8362 %
||T1||/||T2|| : 5.0067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.653764 |
| 7 3 | 1 1 | 51 | | 0.653764 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053422 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051655 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053422 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1896 %
Double Excitation Contribution : 7.8104 %
||T1||/||T2|| : 3.4356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.941927 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067738 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.076603 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099190 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099190 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057313 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055894
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= 0.670908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335587 9.131795
2 0.512264 13.939406
3 0.670925 18.256801
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.729588791679106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9040 %
Double Excitation Contribution : 4.0960 %
||T1||/||T2|| : 4.8388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.684812 |
| 7 3 | 1 1 | 51 | | 0.684812 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069989 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.049213 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069989 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.049213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.040477
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1640 %
Double Excitation Contribution : 3.8360 %
||T1||/||T2|| : 5.0069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.653735 |
| 7 3 | 1 1 | 51 | | 0.653735 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.053404 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051650 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.053404 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.196126
Printed all double excitations greater than 0.039171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1939 %
Double Excitation Contribution : 7.8061 %
||T1||/||T2|| : 3.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.941954 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | -0.067712 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.076579 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.099156 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.099156 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.057305 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.057305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192035
Printed all double excitations greater than 0.055879
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= 0.512264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336913 9.167858
2 0.515576 14.029532
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= 0.515576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336888 9.167185
2 0.515517 14.027920
Converged root to diff. 0.000059 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.884997310333986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9341 %
Double Excitation Contribution : 4.0659 %
||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 2 | 1 1 | 43 | | -0.684865 |
| 7 3 | 1 1 | 51 | | 0.684865 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040611 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040611 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.069017 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048955 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.069017 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195892
Printed all double excitations greater than 0.040328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1718 %
Double Excitation Contribution : 3.8282 %
||T1||/||T2|| : 5.0122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.652871 |
| 7 3 | 1 1 | 51 | | 0.652871 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.052711 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | 0.051475 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.052711 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.051475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.196134
Printed all double excitations greater than 0.039131
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338183 9.202433
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338175 9.202205
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.062339070108592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9629 %
Double Excitation Contribution : 4.0371 %
||T1||/||T2|| : 4.8755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | -0.684919 |
| 7 3 | 1 1 | 51 | | 0.684919 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 2 1 | 83 41 | 3443 | 0.040856 |
| 1 3 5 3 | 8 3 1 1 | 66 49 | 4098 | -0.040856 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | -0.068103 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.048711 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.068103 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.048711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040185
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.642895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361012195 6.4246409963
2 0.2811219415 7.6497171600
3 0.6356213112 17.2961357121
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.164412666501249
@@ 5 2 -109.119391944504201
@@ 5 3 -108.764892574768339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3577 %
Double Excitation Contribution (+/-): 0.1614 % / 0.4809 %
||T1||/||T2|| : 12.4376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688930 |
| 7 3 | 1 1 | 51 | | 0.688930 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004158 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004504 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004504 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004158 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004044 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004044 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008952 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003721 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005628 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003566 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004376 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011658 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003408 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005636 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004215 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005274 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003566 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003721 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003408 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005636 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004376 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004215 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005274 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008952 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009103 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004558 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010557 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011658 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005628 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003892 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003936 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003892 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003936 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003648 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011466 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003765 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011466 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003765 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007711 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005503 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003956 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003265 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004552 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003865 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003688 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005340 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007711 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004686 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005283 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004163 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011598 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004638 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003997 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004518 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003228 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009449 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011873 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008091 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004163 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003241 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005170 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011873 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011466 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003765 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003648 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011466 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003765 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005503 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003956 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003265 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004552 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003865 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003688 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005340 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007711 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007711 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011873 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004686 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005283 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008091 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011873 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004163 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004163 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011598 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004638 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003997 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004518 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003228 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009449 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003241 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005170 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003566 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003566 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010557 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009103 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3196 %
Double Excitation Contribution (+/-): 0.1109 % / 0.5695 %
||T1||/||T2|| : 12.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692175 |
| 7 3 | 1 1 | 51 | | -0.692175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004119 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004486 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004486 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004119 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004076 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004076 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005925 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014046 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003849 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003551 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004314 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012260 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004009 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005433 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005359 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003488 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003394 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003561 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011312 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005479 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004327 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005136 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003934 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003734 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003742 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003488 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004314 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005479 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003394 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003561 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004327 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005136 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003734 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006506 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005925 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012260 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004009 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005433 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003934 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003742 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004845 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014046 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003849 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003551 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011312 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005359 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003652 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003652 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003637 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011661 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003832 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004533 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004081 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003484 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004624 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003959 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003703 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005227 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003545 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005434 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007457 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004584 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005121 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005242 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003883 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004118 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004246 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003982 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011945 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004657 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003699 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004710 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003542 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009732 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011698 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003330 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004117 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005117 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004533 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003637 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011661 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003832 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005076 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004081 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003484 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004624 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003959 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003703 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005227 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003545 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005434 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007457 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003330 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004117 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003982 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004584 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004246 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005121 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005242 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003883 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011698 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004118 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011945 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004657 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003699 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004710 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003542 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009732 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005117 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005098 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006612 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003389 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004353 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005975 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004943 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004686 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007310 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005098 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006612 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003389 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004353 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006506 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005975 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004845 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004943 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004686 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1881 %
Double Excitation Contribution (+/-): 0.3942 % / 2.4176 %
||T1||/||T2|| : 5.8791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.951990 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048712 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048712 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.058671 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.058671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197168
Printed all double excitations greater than 0.033537
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= 0.635621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236125 6.425289
2 0.281163 7.650822
3 0.635638 17.296587
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.764876003734955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3577 %
Double Excitation Contribution (+/-): 0.1614 % / 0.4809 %
||T1||/||T2|| : 12.4376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688930 |
| 7 3 | 1 1 | 51 | | 0.688930 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004158 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004504 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004504 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004158 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004044 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004044 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008952 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003405 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003720 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005629 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003566 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004376 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011658 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003408 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005636 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004215 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005274 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003566 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003720 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003408 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005636 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004376 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004215 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005274 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008952 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009103 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004558 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010557 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003405 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011658 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005629 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003892 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003936 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003892 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003936 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003648 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011466 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003765 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011466 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003765 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007711 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005503 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003956 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003265 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004552 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003865 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003688 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005339 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005549 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007711 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004686 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005284 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004163 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011597 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004638 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003997 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004518 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003228 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009449 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011873 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008091 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004163 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003241 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005170 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011873 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011466 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003765 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003648 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011466 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003765 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005503 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003956 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003265 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004552 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003865 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003688 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005339 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007711 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005549 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007711 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011873 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004686 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005284 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008091 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011873 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004163 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004163 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011597 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004638 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003997 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004518 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.003228 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009449 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003241 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005170 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003566 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003566 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010557 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009103 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3196 %
Double Excitation Contribution (+/-): 0.1109 % / 0.5695 %
||T1||/||T2|| : 12.0822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692175 |
| 7 3 | 1 1 | 51 | | -0.692175 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004119 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004486 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004486 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004119 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004076 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004076 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005925 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014046 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003849 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003551 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004314 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012260 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004009 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005433 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005359 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003488 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003394 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003561 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011312 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005479 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004327 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005136 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003934 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003734 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003742 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003488 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004314 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005479 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003394 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003561 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004327 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005136 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003734 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006506 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005925 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012260 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004009 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005433 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003934 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003742 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004845 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014046 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003849 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003551 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011312 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005359 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003397 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003652 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003397 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003652 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003637 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011661 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003832 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004533 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005076 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004081 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003484 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004624 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003959 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003703 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005227 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003545 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005434 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007457 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004584 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005121 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005242 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003883 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004118 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004246 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003982 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011945 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004657 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003699 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004710 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003542 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009732 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011698 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003330 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004117 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005117 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004533 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003637 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011661 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003832 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005076 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004081 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003484 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004624 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003959 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003703 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005227 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003545 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005434 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007457 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003330 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004117 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003982 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004584 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004246 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005121 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005242 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003883 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011698 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004118 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011945 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004657 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003699 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004710 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003542 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009732 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005117 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005098 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006612 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003389 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004353 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005975 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004943 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004686 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007310 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005098 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006612 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003389 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004353 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006506 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005975 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004845 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004943 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004686 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1896 %
Double Excitation Contribution (+/-): 0.3940 % / 2.4165 %
||T1||/||T2|| : 5.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.952006 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.048693 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.048693 |
| 6 2 1 1 | 6 3 2 3 | 14 17 | (-) 7698 | 0.058659 |
| 7 3 1 1 | 6 3 2 3 | 14 17 | (-) 10613 | 0.058659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033529
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= 0.281163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237312 6.457576
2 0.283024 7.701463
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= 0.283024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237307 6.457451
2 0.283016 7.701254
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.117498009653602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3634 %
Double Excitation Contribution (+/-): 0.1605 % / 0.4761 %
||T1||/||T2|| : 12.4938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688801 |
| 7 3 | 1 1 | 51 | | 0.688801 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003377 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004155 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004497 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004497 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003377 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004155 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004052 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004052 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008816 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003362 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003656 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005603 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003557 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004260 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011526 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003375 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005589 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004178 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005232 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003557 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003656 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003375 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005589 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004260 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004178 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005232 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008816 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009015 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004532 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010584 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003362 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011526 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005603 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003905 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003950 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003905 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003950 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003620 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011420 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003760 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011420 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003760 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007670 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005455 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003922 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003253 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004544 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003858 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003679 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005328 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005489 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007670 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004687 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005283 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004158 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011461 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004599 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003915 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004449 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009364 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011831 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008067 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004158 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003253 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005160 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011831 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011420 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003760 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003620 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011420 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003760 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005455 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003922 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003253 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004544 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003858 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003679 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005328 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007670 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005489 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007670 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011831 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004687 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005283 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008067 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011831 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004158 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004158 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011461 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004599 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003915 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004449 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009364 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003253 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005160 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003557 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003557 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010584 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009015 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.003191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3241 %
Double Excitation Contribution (+/-): 0.1096 % / 0.5663 %
||T1||/||T2|| : 12.1222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.692073 |
| 7 3 | 1 1 | 51 | | -0.692073 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003293 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004125 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004488 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | 0.004488 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.003293 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | -0.004125 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004087 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | 0.004087 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006085 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.014180 |
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | -0.003932 |
| 5 2 1 2 | 8 3 1 1 | 8 42 | (-) 3452 | -0.003594 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004247 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012178 |
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | -0.004014 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005414 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005325 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003479 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.003307 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.003502 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011175 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005435 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004290 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005092 |
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003930 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.003712 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.003729 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | 0.003479 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | -0.004247 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.005435 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.003307 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | -0.003502 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004290 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005092 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.003712 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006357 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006085 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012178 |
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.004014 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005414 |
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003930 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.003729 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004785 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.014180 |
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003932 |
| 1 3 5 3 | 3 3 1 1 | 61 49 | (-) 4093 | 0.003594 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.011175 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005325 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.003412 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | -0.003668 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003412 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003668 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003613 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011611 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003827 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.004522 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005040 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004049 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003473 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004618 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003955 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003696 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005218 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.003526 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005387 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007415 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004590 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005123 |
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | -0.005234 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003874 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004112 |
| 8 1 3 2 | 2 4 1 1 | 40 25 | (-) 8164 | 0.004236 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | 0.003967 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011825 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004624 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003608 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004645 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.003453 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009655 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011646 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003334 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004111 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005104 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | 0.004522 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003613 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.011611 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.003827 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | 0.005040 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.004049 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003473 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | 0.004618 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | -0.003955 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | -0.003696 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.005218 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003526 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | -0.005387 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | 0.007415 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003334 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004111 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | -0.003967 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | 0.004590 |
| 7 1 1 3 | 5 4 3 1 | 21 28 | (-) 11225 | -0.004236 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | -0.005123 |
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | 0.005234 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003874 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.011646 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004112 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.011825 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004624 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | 0.003608 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | -0.004645 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | -0.003453 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | 0.009655 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | -0.005104 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.005080 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006584 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | 0.003375 |
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | 0.004326 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.005919 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004941 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.004666 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007279 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003611 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.005080 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006584 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | -0.003375 |
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | -0.004326 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006357 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.005919 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | -0.004785 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003611 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004941 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.004666 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237445 6.461207
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237445 6.461198
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.163069225755919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3642 %
Double Excitation Contribution (+/-): 0.1603 % / 0.4755 %
||T1||/||T2|| : 12.5012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 43 | | 0.688795 |
| 7 3 | 1 1 | 51 | | 0.688795 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.003374 |
| 5 1 1 1 | 10 3 3 3 | 38 29 | (-) 2390 | 0.004154 |
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.004497 |
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.004497 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.003374 |
| 6 1 2 1 | 3 3 1 3 | 45 29 | (-) 2397 | 0.004154 |
| 1 1 5 1 | 5 3 2 2 | 76 16 | (-) 1336 | -0.004051 |
| 1 1 5 1 | 12 3 2 2 | 83 16 | (-) 1343 | -0.004051 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008799 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003357 |
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003652 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005598 |
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003555 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | -0.004250 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011510 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003371 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.005583 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004172 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005226 |
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003555 |
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003652 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003371 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005583 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | -0.004250 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004172 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.005226 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008799 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008999 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004527 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.010585 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003357 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011510 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.005598 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003904 |
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003952 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003904 |
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.003952 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003616 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011413 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | 0.003759 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011413 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.003759 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.007666 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005449 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003920 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003251 |
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004543 |
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003856 |
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003678 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.005326 |
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.005484 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.007666 |
| 6 1 1 2 | 5 4 3 1 | 21 25 | (+) 8145 | -0.004687 |
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.005282 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004158 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.011449 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004595 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (+) 8175 | -0.003908 |
| 2 1 5 2 | 3 4 2 1 | 51 25 | (-) 8175 | 0.004444 |
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.009357 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.011826 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008061 |
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.004158 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.003254 |
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005158 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.011826 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011413 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.003759 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003616 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011413 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.003759 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005449 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003920 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003251 |
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 |
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003856 |
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003678 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.005326 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.007666 |
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005484 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.007666 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.011826 |
| 7 1 1 3 | 7 4 2 1 | 15 28 | (+) 11219 | -0.004687 |
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.005282 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | 0.008061 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.011826 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004158 |
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.004158 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.011449 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.004595 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (+) 11249 | -0.003908 |
| 3 1 5 3 | 4 4 1 1 | 45 28 | (-) 11249 | 0.004444 |
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009357 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.003254 |
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005158 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003555 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003555 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.010585 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008999 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003190
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.849953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3127181571 8.5094939234
2 0.7037932172 19.1511876367
3 0.7756511526 21.1065415256
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.087795728863725
@@ 6 2 -108.696720668837642
@@ 6 3 -108.624862733429879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3171 %
Double Excitation Contribution : 7.6829 %
||T1||/||T2|| : 3.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.947467 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.168264 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.106225 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3487 %
Double Excitation Contribution : 8.6513 %
||T1||/||T2|| : 3.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.935466 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.136347 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074290 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.079245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191153
Printed all double excitations greater than 0.058826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2085 %
Double Excitation Contribution : 70.7915 %
||T1||/||T2|| : 0.6423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.166532 |
| 5 2 | 1 1 | 25 | | -0.177411 |
| 6 1 | 1 2 | 9 | | -0.450418 |
| 6 1 | 1 3 | 17 | | 0.126011 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.593911 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.190838 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.489700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.108090
Printed all double excitations greater than 0.168275
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= 0.775651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312962 8.516134
2 0.704439 19.168750
3 0.778056 21.171982
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= 0.778056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312955 8.515950
2 0.704420 19.168245
3 0.777982 21.169964
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.622532014213789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3764 %
Double Excitation Contribution : 7.6236 %
||T1||/||T2|| : 3.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.947774 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.167469 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105656 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192225
Printed all double excitations greater than 0.055222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4800 %
Double Excitation Contribution : 8.5200 %
||T1||/||T2|| : 3.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.936337 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.133588 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074146 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058426 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.078803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5456 %
Double Excitation Contribution : 70.4544 %
||T1||/||T2|| : 0.6476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | -0.168998 |
| 5 2 | 1 1 | 25 | | -0.174404 |
| 6 1 | 1 2 | 9 | | -0.454043 |
| 6 1 | 1 3 | 17 | | 0.125512 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.592671 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.190104 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.488089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.108712
Printed all double excitations greater than 0.167874
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= 0.704420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313191 8.522357
2 0.705019 19.184555
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= 0.705019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313189 8.522313
2 0.705015 19.184437
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.695498774305747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4321 %
Double Excitation Contribution : 7.5679 %
||T1||/||T2|| : 3.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.948064 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.166710 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.105125 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.063001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5971 %
Double Excitation Contribution : 8.4029 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.937125 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.131087 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.074015 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058302 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.078381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057975
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314350 8.553912
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314348 8.553840
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.086166043499944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6737 %
Double Excitation Contribution : 7.3263 %
||T1||/||T2|| : 3.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.949322 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.163439 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.102784 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.061737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054134
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.822053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2651542560 7.2152143356
2 0.6822579536 18.5651833050
3 0.7226225689 19.6635603624
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.135359629978680
@@ 6 2 -108.718255932428804
@@ 6 3 -108.677891317055156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3819 %
Double Excitation Contribution (+/-): 0.3005 % / 1.3176 %
||T1||/||T2|| : 7.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.975796 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034771 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.061337 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.033005 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution (+/-): 0.3639 % / 2.3131 %
||T1||/||T2|| : 6.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.948202 |
| 5 2 | 3 1 | 27 | | -0.226603 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.083969 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2025 %
Double Excitation Contribution (+/-): 15.2199 % / 66.5775 %
||T1||/||T2|| : 0.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.195747 |
| 5 2 | 1 1 | 25 | | -0.222937 |
| 6 1 | 1 2 | 9 | | -0.278748 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.490224 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.372145 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.588177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.085329
Printed all double excitations greater than 0.180884
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= 0.722623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265513 7.224978
2 0.683092 18.587869
3 0.726124 19.758850
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= 0.726124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265507 7.224823
2 0.683072 18.587325
3 0.726007 19.755669
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= 0.726007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265508 7.224828
2 0.683072 18.587344
3 0.726011 19.755767
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.674502794512335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3948 %
Double Excitation Contribution (+/-): 0.2984 % / 1.3069 %
||T1||/||T2|| : 7.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.975854 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034653 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060967 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032812 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4295 %
Double Excitation Contribution (+/-): 0.3497 % / 2.2208 %
||T1||/||T2|| : 6.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.948618 |
| 5 2 | 3 1 | 27 | | -0.226692 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.080387 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9403 %
Double Excitation Contribution (+/-): 15.0847 % / 66.9749 %
||T1||/||T2|| : 0.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.199817 |
| 5 2 | 1 1 | 25 | | -0.206207 |
| 6 1 | 1 2 | 9 | | -0.284087 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.490815 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.370323 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.590875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.084712
Printed all double excitations greater than 0.181174
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= 0.683072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265650 7.228714
2 0.683401 18.596299
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= 0.683401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265650 7.228701
2 0.683400 18.596253
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.717114134864786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3995 %
Double Excitation Contribution (+/-): 0.2974 % / 1.3031 %
||T1||/||T2|| : 7.8410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.975877 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034612 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.060842 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032728 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.027018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4690 %
Double Excitation Contribution (+/-): 0.3446 % / 2.1865 %
||T1||/||T2|| : 6.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.948783 |
| 5 2 | 3 1 | 27 | | -0.226676 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.079018 |
| 4 3 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.051054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031818
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266940 7.263795
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266938 7.263754
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.133575824489654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.2899 % / 1.2671 %
||T1||/||T2|| : 7.9516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 17 | | 0.976078 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.034188 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.059583 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.032033 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | -0.026271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024956
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.849953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3127181571 8.5094939234
2 0.7037932172 19.1511876367
3 0.7756511526 21.1065415256
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.087795728863725
@@ 7 2 -108.696720668837656
@@ 7 3 -108.624862733429879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3171 %
Double Excitation Contribution : 7.6829 %
||T1||/||T2|| : 3.4664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.947467 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.106225 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.168264 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3487 %
Double Excitation Contribution : 8.6513 %
||T1||/||T2|| : 3.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.935466 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.136347 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074290 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.079245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191153
Printed all double excitations greater than 0.058826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.2085 %
Double Excitation Contribution : 70.7915 %
||T1||/||T2|| : 0.6423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.166532 |
| 5 3 | 1 1 | 28 | | -0.177411 |
| 7 1 | 1 2 | 9 | | -0.450418 |
| 7 1 | 1 3 | 17 | | 0.126011 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.190838 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.593911 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.489700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.108090
Printed all double excitations greater than 0.168275
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= 0.775651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312962 8.516134
2 0.704439 19.168750
3 0.778056 21.171982
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= 0.778056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312955 8.515950
2 0.704420 19.168245
3 0.777982 21.169964
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.622532014213789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3764 %
Double Excitation Contribution : 7.6236 %
||T1||/||T2|| : 3.4810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.947774 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105656 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.167469 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.192225
Printed all double excitations greater than 0.055222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4800 %
Double Excitation Contribution : 8.5200 %
||T1||/||T2|| : 3.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.936337 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.133588 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058426 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074146 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.078803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.5456 %
Double Excitation Contribution : 70.4544 %
||T1||/||T2|| : 0.6476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | -0.168998 |
| 5 3 | 1 1 | 28 | | -0.174404 |
| 7 1 | 1 2 | 9 | | -0.454043 |
| 7 1 | 1 3 | 17 | | 0.125512 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.190104 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.592671 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.488089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.108712
Printed all double excitations greater than 0.167874
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= 0.704420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313191 8.522357
2 0.705019 19.184555
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= 0.705019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313189 8.522313
2 0.705015 19.184437
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.695498774305747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4321 %
Double Excitation Contribution : 7.5679 %
||T1||/||T2|| : 3.4948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.948064 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.105125 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.166710 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.063001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.192283
Printed all double excitations greater than 0.055020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5971 %
Double Excitation Contribution : 8.4029 %
||T1||/||T2|| : 3.3016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.937125 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.131087 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058302 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.074015 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | 11449 | -0.078381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.191413
Printed all double excitations greater than 0.057975
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314350 8.553912
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314348 8.553840
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.086166043499944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6737 %
Double Excitation Contribution : 7.3263 %
||T1||/||T2|| : 3.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.949322 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.102784 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.163439 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.061737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054134
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.822053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2651542560 7.2152143356
2 0.6822579536 18.5651833050
3 0.7226225690 19.6635603625
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.135359629978524
@@ 7 2 -108.718255932428249
@@ 7 3 -108.677891317052840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3819 %
Double Excitation Contribution (+/-): 0.3005 % / 1.3176 %
||T1||/||T2|| : 7.7974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.975796 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.033005 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.061337 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034771 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198375
Printed all double excitations greater than 0.025441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution (+/-): 0.3639 % / 2.3131 %
||T1||/||T2|| : 6.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.948202 |
| 5 3 | 3 1 | 30 | | -0.226603 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.083969 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2025 %
Double Excitation Contribution (+/-): 15.2199 % / 66.5775 %
||T1||/||T2|| : 0.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.195747 |
| 5 3 | 1 1 | 28 | | -0.222937 |
| 7 1 | 1 2 | 9 | | -0.278748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.372145 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.490224 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.588177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.085329
Printed all double excitations greater than 0.180884
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= 0.722623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265513 7.224978
2 0.683092 18.587869
3 0.726124 19.758850
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= 0.726124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265507 7.224823
2 0.683072 18.587325
3 0.726007 19.755669
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= 0.726007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265508 7.224828
2 0.683072 18.587344
3 0.726011 19.755767
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.674502794512250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3948 %
Double Excitation Contribution (+/-): 0.2984 % / 1.3069 %
||T1||/||T2|| : 7.8292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.975854 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032812 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060967 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034653 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4295 %
Double Excitation Contribution (+/-): 0.3497 % / 2.2208 %
||T1||/||T2|| : 6.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.948618 |
| 5 3 | 3 1 | 30 | | -0.226692 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.080387 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197413
Printed all double excitations greater than 0.032065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9403 %
Double Excitation Contribution (+/-): 15.0847 % / 66.9749 %
||T1||/||T2|| : 0.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.199817 |
| 5 3 | 1 1 | 28 | | -0.206207 |
| 7 1 | 1 2 | 9 | | -0.284087 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.370323 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.490815 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.590875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.084712
Printed all double excitations greater than 0.181174
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= 0.683072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265650 7.228714
2 0.683401 18.596299
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= 0.683401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265650 7.228701
2 0.683400 18.596253
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.717114134864815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3995 %
Double Excitation Contribution (+/-): 0.2974 % / 1.3031 %
||T1||/||T2|| : 7.8410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.975877 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032728 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.060842 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034612 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.027018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4690 %
Double Excitation Contribution (+/-): 0.3446 % / 2.1865 %
||T1||/||T2|| : 6.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.948783 |
| 5 3 | 3 1 | 30 | | -0.226676 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.079018 |
| 7 1 2 2 | 8 10 1 1 | 17 31 | (-) 11449 | 0.051054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197453
Printed all double excitations greater than 0.031818
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266940 7.263795
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266938 7.263754
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.133575824489640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4431 %
Double Excitation Contribution (+/-): 0.2899 % / 1.2671 %
||T1||/||T2|| : 7.9516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 17 | | 0.976078 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.032033 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.059583 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.034188 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | -0.026271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198437
Printed all double excitations greater than 0.024956
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.930203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3170026441 8.6260807443
2 0.3329369378 9.0596749331
3 0.9121441554 24.8207050677
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.083511241898250
@@ 8 2 -109.067576948170100
@@ 8 3 -108.488369730593988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3893 %
Double Excitation Contribution : 2.6107 %
||T1||/||T2|| : 6.1077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.688510 |
| 7 2 | 1 1 | 10 | | 0.688510 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007431 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007431 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007834 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007834 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008502 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011912 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007574 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008502 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012907 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008814 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020617 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015391 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009603 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014596 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023115 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007787 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009603 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014595 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014143 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012907 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008814 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014596 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023115 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007787 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009603 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020617 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015391 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009603 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014595 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011912 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007574 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014143 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006915 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006915 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022769 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007416 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022769 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007416 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009743 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008377 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009480 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007740 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007609 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010238 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015095 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015095 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007929 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007929 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008550 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008550 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008367 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023814 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008367 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010813 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023814 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022769 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007416 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022769 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007416 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015095 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009743 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008377 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009480 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007740 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007609 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010238 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015095 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008550 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007929 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007929 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008550 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023814 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023814 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008367 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008367 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010813 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012907 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011170 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009603 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010256 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008572 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008814 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016274 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006684 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010681 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008960 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014595 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018505 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018894 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009603 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010929 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008572 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008814 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011170 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012907 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009603 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018894 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009603 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010681 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018505 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016274 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008960 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014595 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006684 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010929 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8437 %
Double Excitation Contribution : 4.1563 %
||T1||/||T2|| : 4.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.684700 |
| 7 2 | 1 1 | 10 | | 0.684700 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072012 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049680 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072012 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195800
Printed all double excitations greater than 0.040774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6888 %
Double Excitation Contribution : 19.3112 %
||T1||/||T2|| : 2.0441
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 | 19 | | 0.627622 |
| 7 2 | 2 1 | 11 | | 0.627596 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111164 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111161 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.122704 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.122700 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.123360 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.103457 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.105132 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.103463 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.123363 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.105136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.179654
Printed all double excitations greater than 0.087889
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= 0.912144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317190 8.631191
2 0.333146 9.065356
3 0.912346 24.826195
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= 0.912346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317188 8.631137
2 0.333144 9.065296
3 0.912344 24.826139
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.488170055337051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution : 2.6109 %
||T1||/||T2|| : 6.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.688503 |
| 7 2 | 1 1 | 10 | | 0.688503 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007432 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007432 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007837 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007837 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008505 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011911 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007577 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008505 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012906 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008812 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.020630 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015414 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009603 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014605 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023133 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007796 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009603 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014593 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014141 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012906 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008812 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014605 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023133 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007796 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009603 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.020630 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015414 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009603 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014593 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011911 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007577 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014141 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006920 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006920 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022765 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007416 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022765 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007416 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009740 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008374 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009481 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007739 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007609 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010237 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.015093 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.015093 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007927 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007927 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008550 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008550 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008366 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023812 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008366 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010811 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023812 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022765 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007416 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022765 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007416 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.015093 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009740 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008373 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009481 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007739 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007609 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010237 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.015093 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008550 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007927 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007927 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008550 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023812 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023812 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008366 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008366 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010811 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012906 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011193 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009603 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010249 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008563 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008812 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016265 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006683 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010677 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008951 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014593 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018495 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.018912 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009603 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010923 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008563 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008812 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011193 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012906 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009603 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.018912 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009603 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010677 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018495 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016265 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008951 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014593 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006683 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010923 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8486 %
Double Excitation Contribution : 4.1514 %
||T1||/||T2|| : 4.8050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.684709 |
| 7 2 | 1 1 | 10 | | 0.684709 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.071850 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.049638 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.071850 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.049638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195805
Printed all double excitations greater than 0.040750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8056 %
Double Excitation Contribution : 19.1944 %
||T1||/||T2|| : 2.0518
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 | 19 | | 0.628039 |
| 7 2 | 2 1 | 11 | | 0.628019 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.111099 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.111097 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | 3309 | -0.121968 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | 6221 | -0.121965 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.123253 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | -0.102914 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.105011 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.102918 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.123256 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.105013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.179784
Printed all double excitations greater than 0.087623
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= 0.333144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321775 8.755951
2 0.338209 9.203123
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= 0.338209
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321746 8.755148
2 0.338176 9.202232
Converged root to diff. 0.000033 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.062338057388075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution : 2.6109 %
||T1||/||T2|| : 6.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.688295 |
| 7 2 | 1 1 | 10 | | 0.688295 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007478 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007478 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007877 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007877 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008530 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011884 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007632 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008530 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012840 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008734 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021004 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015889 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009581 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014880 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023467 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007976 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009581 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014514 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014145 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012840 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008734 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014880 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023467 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007976 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009581 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021004 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015889 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009581 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014514 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011884 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007632 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014145 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006991 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006991 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022654 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007407 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022654 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007407 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009623 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008247 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009445 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007720 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007596 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010208 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014982 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014982 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007895 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007895 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008543 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008543 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010427 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010427 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008355 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023703 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008355 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010777 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023703 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022654 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007407 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022654 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007407 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014982 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009623 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008247 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009445 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007720 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007596 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010208 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014982 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008543 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010427 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007895 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007895 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008543 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010427 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023703 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023703 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008355 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008355 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010777 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012840 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011759 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009581 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010095 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008275 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008734 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016054 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006645 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010579 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008639 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014514 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018314 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019336 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009581 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010743 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008275 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008734 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011759 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012840 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009581 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019336 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009581 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010579 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018314 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016054 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008639 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014514 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006645 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010743 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9633 %
Double Excitation Contribution : 4.0367 %
||T1||/||T2|| : 4.8758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.684919 |
| 7 2 | 1 1 | 10 | | 0.684919 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.068085 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.048710 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.068085 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.048710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195922
Printed all double excitations greater than 0.040183
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321843 8.757800
Converged root to diff. -0.000097 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.078670644554435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3891 %
Double Excitation Contribution : 2.6109 %
||T1||/||T2|| : 6.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.688293 |
| 7 2 | 1 1 | 10 | | 0.688293 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | 474 | -0.007478 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | 481 | 0.007478 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | 852 | 0.007879 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | 859 | -0.007879 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.008532 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.011885 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.007632 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.008532 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.012839 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.008734 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.021009 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.015892 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | -0.009581 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.014883 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.023470 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | 1237 | -0.007980 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | -0.009581 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.014514 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.014144 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.012839 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.008734 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.014883 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.023470 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | 1462 | 0.007980 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | 0.009581 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.021009 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.015892 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | 0.009581 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.014514 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.011885 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.007632 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.014144 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.006993 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.006993 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.022652 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | -0.007407 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.022652 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.007407 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009621 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008244 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009443 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.007720 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.007596 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.010207 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014980 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.014980 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007894 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007894 |
| 5 1 2 3 | 3 1 1 1 | 27 25 | 3783 | -0.008542 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | 3788 | -0.008542 |
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.010426 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.010426 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | -0.008356 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.023703 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.008356 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.010777 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.023703 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.022652 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.007407 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.022652 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | 0.007407 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014980 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009621 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008244 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009443 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.007720 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.007596 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.010207 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.014980 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | 6859 | -0.008542 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.010426 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007894 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007894 |
| 5 1 3 2 | 7 7 1 1 | 34 28 | 6870 | 0.008542 |
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.010426 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.023703 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.023703 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.008356 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | -0.008356 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.010777 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.012839 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.011761 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | 0.009581 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.010092 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.008269 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.008734 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.016050 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | -0.006645 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.010577 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008637 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.014514 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.018310 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.019339 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | -0.009581 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.010740 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.008269 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.008734 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.011761 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.012839 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | -0.009581 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.019339 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | 0.009581 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.010577 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.018310 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.016050 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008637 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.014514 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | 0.006645 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.010740 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.010092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197372
Printed all double excitations greater than 0.006463
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.839748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2798012576 7.6137795218
2 0.3093010679 8.4165101959
3 0.7304409273 19.8763087148
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.120712628447592
@@ 8 2 -109.091212818075974
@@ 8 3 -108.670072958728085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3170 %
Double Excitation Contribution (+/-): 0.1117 % / 0.5713 %
||T1||/||T2|| : 12.0583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692249 |
| 7 2 | 1 1 | 10 | | 0.692249 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004068 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004068 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004114 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004114 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004484 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006963 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003528 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004484 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003492 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006076 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.006985 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011124 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009357 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003441 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003689 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003492 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006606 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011124 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004885 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009357 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003441 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006076 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.006985 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006963 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003528 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003689 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003388 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003641 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003388 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003641 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011690 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003834 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003652 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004538 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005096 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004102 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003490 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004628 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003961 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003707 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005232 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007484 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003564 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005466 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003990 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.012024 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004678 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004578 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005117 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003327 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004120 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004251 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005245 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003761 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004751 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003600 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009778 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004698 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003889 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004121 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005123 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011728 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003652 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004538 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011690 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003834 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007484 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005096 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004102 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003490 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004628 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003961 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003707 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005232 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003564 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005466 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004578 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004251 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005117 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005245 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003327 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003990 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003889 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004120 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004698 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011728 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004121 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.012024 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004678 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003761 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004751 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003600 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009778 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005123 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005108 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006627 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005186 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004945 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004351 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005164 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003459 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003603 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003399 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004371 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004961 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005381 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006288 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004357 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007327 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009004 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006351 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003313 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005511 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003459 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003603 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003399 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004371 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006606 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004885 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005186 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005108 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006627 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004945 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006288 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006351 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005381 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009004 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004961 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004357 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007327 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003313 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005511 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004351 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199316
Printed all double excitations greater than 0.003306
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7925 %
Double Excitation Contribution (+/-): 0.1375 % / 1.0699 %
||T1||/||T2|| : 9.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693093 |
| 7 2 | 1 1 | 10 | | -0.693093 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036713 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025217 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036713 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198789
Printed all double excitations greater than 0.021977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1504 %
Double Excitation Contribution (+/-): 0.6591 % / 97.1904 %
||T1||/||T2|| : 0.1482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.079155 |
| 8 1 | 1 3 | 7 | | -0.117709 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.677298 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.677298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.029329
Printed all double excitations greater than 0.197838
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= 0.730441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280565 7.634564
2 0.310322 8.444300
3 0.733926 19.971131
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= 0.733926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280544 7.633985
2 0.310296 8.443596
3 0.733822 19.968318
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= 0.733822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280544 7.634002
2 0.310297 8.443617
3 0.733825 19.968402
Converged root to diff. -0.000003 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.666688598631595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1112 % / 0.5703 %
||T1||/||T2|| : 12.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692207 |
| 7 2 | 1 1 | 10 | | 0.692207 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004072 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004072 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004117 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004117 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004485 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006951 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003531 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004485 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003490 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006098 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007022 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011119 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009379 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003451 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003689 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003490 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006549 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011119 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004861 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009379 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003451 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006098 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007022 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006951 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003531 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003689 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003395 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003648 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003395 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003648 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011672 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003833 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003644 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004536 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005084 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004090 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003487 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004626 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003961 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003705 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005229 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007468 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003558 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005449 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003986 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011977 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004666 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004581 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005119 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003329 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004118 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004249 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005243 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003724 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004724 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003563 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009749 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004690 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003885 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004120 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005119 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011709 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003644 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004536 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011672 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003833 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007468 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005084 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004090 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003487 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004626 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003961 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003705 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005229 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003558 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005449 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004581 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004249 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005119 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005243 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003329 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003986 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003885 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004118 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004690 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011709 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004120 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011977 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004666 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003724 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004724 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003563 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009749 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005119 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005103 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006618 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005223 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004944 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004339 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005147 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003428 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003582 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003393 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004360 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004944 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005368 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006219 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004331 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007316 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008977 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006385 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003303 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005496 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003428 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003582 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003393 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004360 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006549 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004861 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005223 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005103 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006618 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004944 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006219 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006385 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005368 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008977 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004944 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004331 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007316 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003303 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005496 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004339 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8024 %
Double Excitation Contribution (+/-): 0.1370 % / 1.0605 %
||T1||/||T2|| : 9.0830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693083 |
| 7 2 | 1 1 | 10 | | -0.693083 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.036234 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.025105 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.036234 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.025105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198799
Printed all double excitations greater than 0.021887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1852 %
Double Excitation Contribution (+/-): 0.6542 % / 97.1606 %
||T1||/||T2|| : 0.1495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.080150 |
| 8 1 | 1 3 | 7 | | -0.118475 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.677144 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.677144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.029565
Printed all double excitations greater than 0.197803
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= 0.310297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282894 7.697930
2 0.313410 8.528323
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= 0.313410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.282881 7.697572
2 0.313394 8.527889
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.087119722167387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3238 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5665 %
||T1||/||T2|| : 12.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692078 |
| 7 2 | 1 1 | 10 | | 0.692078 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004086 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004086 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003292 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004124 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003292 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004124 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004487 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006913 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003537 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004487 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003480 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006162 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007112 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011102 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009426 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003475 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003688 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003480 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006369 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011102 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004790 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009426 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003475 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006162 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007112 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006913 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003537 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003688 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003410 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003666 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003410 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003666 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011615 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003827 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003616 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004523 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005043 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004051 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003474 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004619 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003955 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005219 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003528 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005389 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003970 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011833 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004627 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004589 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005123 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003333 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004111 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004237 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005236 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003614 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004649 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003460 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009660 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004667 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003874 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004113 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005105 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011649 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003616 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004523 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011615 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003827 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005043 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004051 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003474 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004619 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003955 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005219 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003528 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005389 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004589 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004237 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005123 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005236 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003333 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003970 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003874 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004111 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004667 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011649 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004113 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011833 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004627 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003614 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004649 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003460 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009660 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005105 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005081 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006587 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005319 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004941 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004293 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005095 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003311 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003506 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003376 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004328 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004888 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005327 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006006 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004251 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007282 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008888 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006475 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005435 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003311 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003506 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003376 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004328 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006369 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004790 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005319 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005081 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006587 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004941 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006006 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006475 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005327 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008888 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004888 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004251 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007282 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005435 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004293 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8322 %
Double Excitation Contribution (+/-): 0.1352 % / 1.0326 %
||T1||/||T2|| : 9.1995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.693058 |
| 7 2 | 1 1 | 10 | | -0.693058 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.034837 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.024755 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.034837 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.024755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021613
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.282881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283008 7.701044
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283008 7.701030
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.117506228571159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3238 %
Double Excitation Contribution (+/-): 0.1097 % / 0.5665 %
||T1||/||T2|| : 12.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.692078 |
| 7 2 | 1 1 | 10 | | 0.692078 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 4 3 1 2 | 54 6 | (-) 474 | -0.004086 |
| 1 4 5 1 | 3 3 1 2 | 61 6 | (-) 481 | -0.004086 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.003292 |
| 5 3 1 2 | 12 2 1 1 | 12 11 | (-) 852 | 0.004124 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.003292 |
| 5 3 1 2 | 5 2 2 1 | 19 11 | (-) 859 | 0.004124 |
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.004487 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006913 |
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.003537 |
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.004487 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003480 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.006162 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.007112 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.011102 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.009426 |
| 1 3 5 2 | 3 6 1 1 | 61 15 | (-) 1237 | 0.003475 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003688 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003480 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006369 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.011102 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004790 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.009426 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (-) 1462 | 0.003475 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.006162 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.007112 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006913 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.003537 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003688 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | -0.003410 |
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003666 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | -0.003410 |
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003666 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.011615 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.003827 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003616 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.004523 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005043 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.004051 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003474 |
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004619 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.003955 |
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003696 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.005219 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007417 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | 0.003528 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005389 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | 0.003970 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.011833 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004627 |
| 6 1 1 3 | 5 1 3 1 | 21 25 | (+) 3777 | -0.004589 |
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.005123 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | -0.003333 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | -0.004111 |
| 5 1 2 3 | 8 1 1 1 | 32 25 | (-) 3788 | 0.004237 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005236 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003614 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.004649 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.003460 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009660 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.004667 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003874 |
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.004113 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005105 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.011649 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003616 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.004523 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.011615 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.003827 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007417 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005043 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.004051 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003474 |
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004619 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.003955 |
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003696 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.005219 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | 0.003528 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005389 |
| 7 1 1 2 | 7 7 2 1 | 15 28 | (+) 6851 | -0.004589 |
| 7 1 1 2 | 7 7 3 1 | 23 28 | (-) 6859 | -0.004237 |
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.005123 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005236 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | 0.003333 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | -0.003970 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003874 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | 0.004111 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | -0.004667 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.011649 |
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.004113 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.011833 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004627 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003614 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.004649 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.003460 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009660 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005105 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005081 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006587 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005319 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004941 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004293 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005095 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.003311 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003506 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003376 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.004328 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.004888 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.005327 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.006006 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004251 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.007282 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008888 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006475 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005435 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.003311 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003506 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003376 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.004328 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006369 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004790 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005319 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005081 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006587 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004941 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.006006 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006475 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.005327 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008888 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.004888 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004251 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007282 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005435 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004293 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199323
Printed all double excitations greater than 0.003289
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9601885302
Total MP2 energy: -109.3855299495
Total CC2 energy: -109.3947794118
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6610875 | 17.98910 | 145091.926 | 94.30 |
| ^1Ag | 2 | 0.7871644 | 21.41983 | 172762.620 | 95.99 |
| ^1Ag | 3 | 0.8031254 | 21.85415 | 176265.644 | 90.71 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6197669 | 16.86472 | 136023.112 | 98.27 |
| ^3Ag | 2 | 0.7477827 | 20.34820 | 164119.326 | 98.85 |
| ^3Ag | 3 | 0.7764314 | 21.12777 | 170407.004 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5041846 | 13.71956 | 110655.721 | 91.54 |
| ^1B3u | 2 | 0.7006538 | 19.06576 | 153775.736 | 96.89 |
| ^1B3u | 3 | 0.7567624 | 20.59255 | 166090.158 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4110654 | 11.18566 | 90218.433 | 98.23 |
| ^3B3u | 2 | 0.6742976 | 18.34857 | 147991.225 | 99.07 |
| ^3B3u | 3 | 0.7493450 | 20.39071 | 164462.209 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5041846 | 13.71956 | 110655.721 | 91.54 |
| ^1B2u | 2 | 0.7006538 | 19.06576 | 153775.736 | 96.89 |
| ^1B2u | 3 | 0.7567624 | 20.59255 | 166090.158 | 94.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4110654 | 11.18566 | 90218.433 | 98.23 |
| ^3B2u | 2 | 0.6742976 | 18.34857 | 147991.225 | 99.07 |
| ^3B2u | 3 | 0.7493450 | 20.39071 | 164462.209 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8031515 | 21.85487 | 176271.386 | 96.04 |
| ^1B1g | 2 | 0.8080635 | 21.98853 | 177349.437 | 96.40 |
| ^1B1g | 3 | 1.2062151 | 32.82278 | 264733.604 | 93.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7913874 | 21.53475 | 173689.450 | 99.01 |
| ^3B1g | 2 | 0.8085096 | 22.00067 | 177447.345 | 98.86 |
| ^3B1g | 3 | 1.2006325 | 32.67087 | 263508.381 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3633460 | 9.88715 | 79745.228 | 97.72 |
| ^1B1u | 2 | 0.5485429 | 14.92661 | 120391.254 | 97.27 |
| ^1B1u | 3 | 0.6682690 | 18.18452 | 146668.087 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2608284 | 7.09750 | 57245.227 | 99.50 |
| ^3B1u | 2 | 0.3029731 | 8.24432 | 66494.900 | 99.47 |
| ^3B1u | 3 | 0.6389596 | 17.38697 | 140235.420 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3189778 | 8.67983 | 70007.528 | 95.08 |
| ^1B2g | 2 | 0.7343931 | 19.98385 | 161180.664 | 96.53 |
| ^1B2g | 3 | 0.8886450 | 24.18126 | 195035.022 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2741450 | 7.45987 | 60167.879 | 98.74 |
| ^3B2g | 2 | 0.7108978 | 19.34451 | 156024.031 | 99.03 |
| ^3B2g | 3 | 0.8746270 | 23.79981 | 191958.430 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3189778 | 8.67983 | 70007.528 | 95.08 |
| ^1B3g | 2 | 0.7343931 | 19.98385 | 161180.664 | 96.53 |
| ^1B3g | 3 | 0.8886450 | 24.18126 | 195035.022 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2741450 | 7.45987 | 60167.879 | 98.74 |
| ^3B3g | 2 | 0.7108978 | 19.34451 | 156024.032 | 99.03 |
| ^3B3g | 3 | 0.8746270 | 23.79981 | 191958.428 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3414540 | 9.29144 | 74940.501 | 98.09 |
| ^1Au | 2 | 0.3633459 | 9.88714 | 79745.199 | 97.72 |
| ^1Au | 3 | 0.9563273 | 26.02299 | 209889.584 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3029732 | 8.24432 | 66494.927 | 99.47 |
| ^3Au | 2 | 0.3398096 | 9.24669 | 74579.577 | 99.29 |
| ^3Au | 3 | 0.9466853 | 25.76062 | 207773.394 | 98.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7336919493
2 ^1Ag -108.6076149879
3 ^1Ag -108.5916540356
1 ^3Ag -108.7750125055
2 ^3Ag -108.6469967354
3 ^3Ag -108.6183479656
1 ^1B3u -108.8905948465
2 ^1B3u -108.6941255999
3 ^1B3u -108.6380169639
1 ^3B3u -108.9837139802
2 ^3B3u -108.7204817681
3 ^3B3u -108.6454344463
1 ^1B2u -108.8905948465
2 ^1B2u -108.6941255999
3 ^1B2u -108.6380169639
1 ^3B2u -108.9837139802
2 ^3B2u -108.7204817681
3 ^3B2u -108.6454344463
1 ^1B1g -108.5916278763
2 ^1B1g -108.5867159135
3 ^1B1g -108.1885643459
1 ^3B1g -108.6033920401
2 ^3B1g -108.5862698125
3 ^3B1g -108.1941468760
1 ^1B1u -109.0314334154
2 ^1B1u -108.8462364933
3 ^1B1u -108.7265104287
1 ^3B1u -109.1339509627
2 ^3B1u -109.0918063536
3 ^3B1u -108.7558198193
1 ^1B2g -109.0758016407
2 ^1B2g -108.6603862642
3 ^1B2g -108.5061344576
1 ^3B2g -109.1206343794
2 ^3B2g -108.6838816102
3 ^3B2g -108.5201524434
1 ^1B3g -109.0758016407
2 ^1B3g -108.6603862642
3 ^1B3g -108.5061344576
1 ^3B3g -109.1206343799
2 ^3B3g -108.6838816065
3 ^3B3g -108.5201524497
1 ^1Au -109.0533253642
2 ^1Au -109.0314335450
3 ^1Au -108.4384520932
1 ^3Au -109.0918062279
2 ^3Au -109.0549698510
3 ^3Au -108.4480941612
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3947794118
Total CCSD energy: -109.3773640962
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6620879 | 18.01633 | 145311.504 | 41.30 |
| ^1Ag | 2 | 0.6713630 | 18.26872 | 147347.146 | 54.65 |
| ^1Ag | 3 | 0.7809814 | 21.25159 | 171405.611 | 90.62 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6251542 | 17.01131 | 137205.494 | 98.44 |
| ^3Ag | 2 | 0.7422362 | 20.19727 | 162902.019 | 98.43 |
| ^3Ag | 3 | 0.7625437 | 20.74987 | 167358.999 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4878445 | 13.27492 | 107069.495 | 82.88 |
| ^1B3u | 2 | 0.6867797 | 18.68823 | 150730.712 | 95.47 |
| ^1B3u | 3 | 0.7486027 | 20.37052 | 164299.302 | 62.41 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4049078 | 11.01810 | 88866.982 | 97.76 |
| ^3B3u | 2 | 0.6612621 | 17.99386 | 145130.262 | 98.77 |
| ^3B3u | 3 | 0.6784381 | 18.46124 | 148899.952 | 23.94 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4878445 | 13.27492 | 107069.495 | 82.88 |
| ^1B2u | 2 | 0.6867797 | 18.68823 | 150730.712 | 95.47 |
| ^1B2u | 3 | 0.7486027 | 20.37052 | 164299.302 | 62.41 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4049078 | 11.01810 | 88866.982 | 97.76 |
| ^3B2u | 2 | 0.6612621 | 17.99386 | 145130.262 | 98.77 |
| ^3B2u | 3 | 0.6784381 | 18.46124 | 148899.952 | 23.94 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7319624 | 19.91771 | 160647.177 | 0.02 |
| ^1B1g | 2 | 0.7599891 | 20.68035 | 166798.321 | 64.97 |
| ^1B1g | 3 | 0.7686885 | 20.91708 | 168707.631 | 8.82 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6665490 | 18.13772 | 146290.591 | 2.47 |
| ^3B1g | 2 | 0.7226744 | 19.66497 | 158608.687 | 18.31 |
| ^3B1g | 3 | 0.7425634 | 20.20618 | 162973.830 | 1.42 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3440540 | 9.36218 | 75511.116 | 96.35 |
| ^1B1u | 2 | 0.5487937 | 14.93344 | 120446.301 | 96.51 |
| ^1B1u | 3 | 0.6774694 | 18.43488 | 148687.337 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2361114 | 6.42492 | 51820.453 | 99.42 |
| ^3B1u | 2 | 0.2842755 | 7.73553 | 62391.252 | 99.37 |
| ^3B1u | 3 | 0.6428950 | 17.49406 | 141099.146 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3169362 | 8.62427 | 69559.444 | 94.16 |
| ^1B2g | 2 | 0.7188879 | 19.56193 | 157777.654 | 94.44 |
| ^1B2g | 3 | 0.8499528 | 23.12839 | 186543.080 | 53.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2688729 | 7.31640 | 59010.784 | 98.72 |
| ^3B2g | 2 | 0.6956910 | 18.93071 | 152686.516 | 98.57 |
| ^3B2g | 3 | 0.8220526 | 22.36919 | 180419.694 | 44.02 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3169362 | 8.62427 | 69559.444 | 94.16 |
| ^1B3g | 2 | 0.7188879 | 19.56193 | 157777.654 | 94.44 |
| ^1B3g | 3 | 0.8499528 | 23.12839 | 186543.080 | 53.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2688729 | 7.31640 | 59010.784 | 98.72 |
| ^3B3g | 2 | 0.6956910 | 18.93071 | 152686.516 | 98.57 |
| ^3B3g | 3 | 0.8220526 | 22.36919 | 180419.694 | 44.02 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3261432 | 8.87481 | 71580.166 | 97.46 |
| ^1Au | 2 | 0.3440540 | 9.36219 | 75511.120 | 96.35 |
| ^1Au | 3 | 0.9302031 | 25.31211 | 204155.975 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2842755 | 7.73553 | 62391.259 | 99.37 |
| ^3Au | 2 | 0.3188950 | 8.67757 | 69989.356 | 98.99 |
| ^3Au | 3 | 0.8397482 | 22.85071 | 184303.432 | 3.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7152761609
2 ^1Ag -108.7060010943
3 ^1Ag -108.5963826591
1 ^3Ag -108.7522098623
2 ^3Ag -108.6351278789
3 ^3Ag -108.6148203821
1 ^1B3u -108.8895195790
2 ^1B3u -108.6905844350
3 ^1B3u -108.6287613867
1 ^3B3u -108.9724563289
2 ^3B3u -108.7161019596
3 ^3B3u -108.6989259877
1 ^1B2u -108.8895195790
2 ^1B2u -108.6905844350
3 ^1B2u -108.6287613867
1 ^3B2u -108.9724563289
2 ^3B2u -108.7161019596
3 ^3B2u -108.6989259877
1 ^1B1g -108.6454016947
2 ^1B1g -108.6173750211
3 ^1B1g -108.6086755631
1 ^3B1g -108.7108151143
2 ^3B1g -108.6546897374
3 ^3B1g -108.6348006846
1 ^1B1u -109.0333101309
2 ^1B1u -108.8285703655
3 ^1B1u -108.6998947348
1 ^3B1u -109.1412527359
2 ^3B1u -109.0930886320
3 ^3B1u -108.7344690777
1 ^1B2g -109.0604279458
2 ^1B2g -108.6584762040
3 ^1B2g -108.5274112764
1 ^3B2g -109.1084911801
2 ^3B2g -108.6816731333
3 ^3B2g -108.5553114750
1 ^1B3g -109.0604279458
2 ^1B3g -108.6584762040
3 ^1B3g -108.5274112764
1 ^3B3g -109.1084911801
2 ^3B3g -108.6816731333
3 ^3B3g -108.5553114750
1 ^1Au -109.0512208615
2 ^1Au -109.0333101138
3 ^1Au -108.4471610220
1 ^3Au -109.0930885991
2 ^3Au -109.0584691209
3 ^3Au -108.5376158650
Total SCF energy: -108.9601885302
Total RSTAR energy: -109.3773640962
Total CC3 energy: -109.4005138860
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5783279 | 15.73710 | 126928.311 | 2.30 |
| ^1Ag | 2 | 0.6573970 | 17.88868 | 144281.970 | 80.31 |
| ^1Ag | 3 | 0.6837525 | 18.60585 | 150066.333 | 37.58 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6196044 | 16.86029 | 135987.447 | 98.00 |
| ^3Ag | 2 | 0.7277805 | 19.80391 | 159729.347 | 87.19 |
| ^3Ag | 3 | 0.7459983 | 20.29965 | 163727.698 | 90.63 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4730027 | 12.87106 | 103812.090 | 70.62 |
| ^1B3u | 2 | 0.6536035 | 17.78546 | 143449.380 | 22.37 |
| ^1B3u | 3 | 0.6737028 | 18.33239 | 147860.682 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4020259 | 10.93968 | 88234.492 | 96.57 |
| ^3B3u | 2 | 0.5755646 | 15.66191 | 126321.830 | 4.74 |
| ^3B3u | 3 | 0.6287312 | 17.10865 | 137990.549 | 9.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4730027 | 12.87106 | 103812.090 | 70.62 |
| ^1B2u | 2 | 0.6536035 | 17.78546 | 143449.380 | 22.37 |
| ^1B2u | 3 | 0.6737028 | 18.33239 | 147860.682 | 91.67 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4020259 | 10.93968 | 88234.492 | 96.57 |
| ^3B2u | 2 | 0.5755646 | 15.66191 | 126321.830 | 4.74 |
| ^3B2u | 3 | 0.6287312 | 17.10865 | 137990.549 | 9.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6488923 | 17.65726 | 142415.394 | 0.02 |
| ^1B1g | 2 | 0.6521852 | 17.74686 | 143138.111 | 0.46 |
| ^1B1g | 3 | 0.7172020 | 19.51606 | 157407.641 | 9.69 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5816877 | 15.82853 | 127665.695 | 0.87 |
| ^3B1g | 2 | 0.6217218 | 16.91791 | 136452.156 | 0.79 |
| ^3B1g | 3 | 0.6397412 | 17.40824 | 140406.954 | 3.40 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3381748 | 9.20220 | 74220.792 | 95.96 |
| ^1B1u | 2 | 0.5155166 | 14.02792 | 113142.809 | 96.17 |
| ^1B1u | 3 | 0.6709251 | 18.25680 | 147251.036 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2374447 | 6.46120 | 52113.079 | 99.36 |
| ^3B1u | 2 | 0.2830159 | 7.70125 | 62114.805 | 99.32 |
| ^3B1u | 3 | 0.6356379 | 17.29659 | 139506.389 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3143478 | 8.55384 | 68991.376 | 92.67 |
| ^1B2g | 2 | 0.7050151 | 19.18444 | 154732.930 | 91.60 |
| ^1B2g | 3 | 0.7779819 | 21.16996 | 170747.283 | 29.55 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2669381 | 7.26375 | 58586.132 | 98.44 |
| ^3B2g | 2 | 0.6833998 | 18.59625 | 149988.907 | 97.47 |
| ^3B2g | 3 | 0.7260111 | 19.75577 | 159341.015 | 17.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3143478 | 8.55384 | 68991.376 | 92.67 |
| ^1B3g | 2 | 0.7050151 | 19.18444 | 154732.930 | 91.60 |
| ^1B3g | 3 | 0.7779819 | 21.16996 | 170747.283 | 29.55 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2669381 | 7.26375 | 58586.132 | 98.44 |
| ^3B3g | 2 | 0.6833998 | 18.59625 | 149988.907 | 97.47 |
| ^3B3g | 3 | 0.7260111 | 19.75577 | 159341.015 | 17.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3218432 | 8.75780 | 70636.426 | 97.39 |
| ^1Au | 2 | 0.3381758 | 9.20223 | 74221.015 | 95.96 |
| ^1Au | 3 | 0.9123438 | 24.82614 | 200236.324 | 80.81 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2830077 | 7.70103 | 62113.001 | 99.32 |
| ^3Au | 2 | 0.3133942 | 8.52789 | 68782.068 | 98.83 |
| ^3Au | 3 | 0.7338253 | 19.96840 | 161056.033 | 2.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8221859423
2 ^1Ag -108.7431168551
3 ^1Ag -108.7167613569
1 ^3Ag -108.7809094835
2 ^3Ag -108.6727334239
3 ^3Ag -108.6545155960
1 ^1B3u -108.9275111960
2 ^1B3u -108.7469104114
3 ^1B3u -108.7268110436
1 ^3B3u -108.9984879544
2 ^3B3u -108.8249492748
3 ^3B3u -108.7717826751
1 ^1B2u -108.9275111960
2 ^1B2u -108.7469104114
3 ^1B2u -108.7268110436
1 ^3B2u -108.9984879544
2 ^3B2u -108.8249492748
3 ^3B2u -108.7717826751
1 ^1B1g -108.7516215980
2 ^1B1g -108.7483286592
3 ^1B1g -108.6833118937
1 ^3B1g -108.8188261731
2 ^3B1g -108.7787921097
3 ^3B1g -108.7607727276
1 ^1B1u -109.0623390701
2 ^1B1u -108.8849973103
3 ^1B1u -108.7295887917
1 ^3B1u -109.1630692258
2 ^3B1u -109.1174980097
3 ^3B1u -108.7648760037
1 ^1B2g -109.0861660435
2 ^1B2g -108.6954987743
3 ^1B2g -108.6225320142
1 ^3B2g -109.1335758245
2 ^3B2g -108.7171141349
3 ^3B2g -108.6745027945
1 ^1B3g -109.0861660435
2 ^1B3g -108.6954987743
3 ^1B3g -108.6225320142
1 ^3B3g -109.1335758245
2 ^3B3g -108.7171141349
3 ^3B3g -108.6745027945
1 ^1Au -109.0786706446
2 ^1Au -109.0623380574
3 ^1Au -108.4881700553
1 ^3Au -109.1175062286
2 ^3Au -109.0871197222
3 ^3Au -108.6666885986
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11981.396 3522.819
Date and time (Linux) : Wed Oct 9 09:32:00 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 19 minutes 42 seconds
Total wall time used in DALTON: 58 minutes 43 seconds
Date and time (Linux) : Wed Oct 9 09:32:00 2019
Host name : nazare086.cluster
Reference in New Issue Copy Permalink