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BSE-PES/Data/diatomics/N2/TZ/n2_n2-34.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 08:58:37 2019
Host name : nazare024.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 3.400
*******************************************************************
*********** 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 1.70000000 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 1.7000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
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: 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.664883 0.000000 1.000000 0.000000
IC 22.664883 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22297.89 MHz ( 0.743777 cm-1)
@ Nuclear repulsion energy : 14.411764705882 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.668244 -1.118957 -0.549745
Huckel EHT eigenvalues for symmetry : 2
-0.561167
Huckel EHT eigenvalues for symmetry : 3
-0.561167
Huckel EHT eigenvalues for symmetry : 5
-15.668496 -0.889778 -0.382379
Huckel EHT eigenvalues for symmetry : 6
-0.456233
Huckel EHT eigenvalues for symmetry : 7
-0.456233
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 08:58:37 2019
Host name : nazare024.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 -108.390419845 1.32D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008469
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.475025045 2.22D-01 -8.46D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012402
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.478088238 5.51D-02 -3.06D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011404
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.478447778 1.15D-02 -3.60D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011076
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.478464923 1.41D-03 -1.71D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011002
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.478465172 1.95D-04 -2.49D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011003
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.478465177 3.28D-05 -4.57D-09 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011001
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.478465177 5.87D-06 -8.87D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011002
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.478465177 6.08D-07 -3.67D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.478465177015 6.08D-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 -15.81831461 -1.14069533 -0.52395480 0.38411066 0.62390135
1.13770657 1.43176063 1.77874455 2.62313683 3.88744474
4.05920227 4.70857123 5.11028014 5.80105001 8.01807886
11.51302619
2 B3u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
4.15402821 4.76696410 5.46716815
3 B2u -0.43499262 0.57080216 1.06508830 2.54796940 3.92337950
4.15402821 4.76696410 5.46716815
4 B1g 1.13770657 4.05920227 4.70857123
5 B1u -15.81790434 -0.94885838 0.10077728 0.47975722 0.76254759
1.31032951 1.87245702 1.95980586 3.40006012 4.28099722
4.80857931 4.81246015 5.52376095 7.09290588 8.69574712
11.76535119
6 B2g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
4.49896850 5.18768438 5.66438176
7 B3g -0.06283538 0.64565255 1.63192759 2.73248728 4.17912639
4.49896850 5.18768438 5.66438176
8 Au 1.31032951 4.28099722 4.80857931
E(LUMO) : -0.06283538 au (symmetry 7)
- E(HOMO) : -0.43499262 au (symmetry 3)
------------------------------------------
gap : 0.37215724 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.138 0.027
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.478465177015
@ Nuclear repulsion: 14.411764705882
@ Electronic energy: -122.890229882898
@ Final gradient norm: 0.000000607876
Date and time (Linux) : Wed Oct 9 08:58:37 2019
Host name : nazare024.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 0.7048 -0.0041 0.0036 -0.0225 0.0072 0.0000 0.0345
2 N :s -0.0101 0.6697 0.1675 0.2415 0.0297 0.0000 0.2870
3 N :s 0.0025 0.0086 0.0005 0.5732 0.0990 -0.0000 0.1165
4 N :s 0.0006 -0.0512 0.0666 -2.3305 -0.1676 -0.0000 -0.4749
5 N :pz -0.0025 -0.0730 0.6400 0.0509 -0.0052 -0.0000 -0.2044
6 N :pz 0.0015 -0.0132 0.0020 0.0901 -1.2235 0.0000 -0.4705
7 N :pz 0.0006 0.0081 -0.0010 -0.1520 0.9911 -0.0000 0.4519
8 N :dxx 0.0008 0.0000 0.0015 0.0640 0.0077 0.0084 0.0161
9 N :dyy 0.0008 0.0000 0.0015 0.0640 0.0077 -0.0084 0.0161
10 N :dzz 0.0008 0.0028 -0.0043 0.0649 0.0157 -0.0000 -0.0056
11 N :dxx 0.0014 -0.0008 0.0007 0.4128 0.0463 -0.3462 0.2706
12 N :dyy 0.0014 -0.0008 0.0007 0.4128 0.0463 0.3462 0.2706
13 N :dzz 0.0015 0.0093 -0.0193 0.4276 0.1450 -0.0000 -0.2934
14 N :fxxz 0.0001 0.0013 -0.0007 -0.0089 0.0785 0.0060 0.0384
15 N :fyyz 0.0001 0.0013 -0.0007 -0.0089 0.0785 -0.0060 0.0384
16 N :fzzz 0.0000 -0.0001 0.0007 -0.0048 0.0831 -0.0000 0.0256
Orbital 8 9 10 11 12 13
1 N :s -0.5475 -0.0586 0.2599 -0.0000 0.0000 -0.1433
2 N :s -2.7139 -0.1659 0.8675 -0.0000 0.0000 -0.4409
3 N :s 0.9522 0.0134 -0.3469 0.0000 -0.0000 0.2684
4 N :s -1.0614 0.0497 -0.0907 0.0000 -0.0000 -0.1043
5 N :pz -0.0163 -3.1232 -0.4672 0.0000 -0.0000 0.5629
6 N :pz 0.0716 4.7302 1.3910 -0.0000 0.0000 -2.3906
7 N :pz 0.0557 0.2497 -0.1017 0.0000 -0.0000 0.2329
8 N :dxx 0.1334 0.0086 -0.1115 -0.0298 0.4103 -0.1907
9 N :dyy 0.1334 0.0086 -0.1115 0.0298 -0.4103 -0.1907
10 N :dzz 0.1404 0.0011 0.0245 0.0000 -0.0000 0.4895
11 N :dxx 0.8537 -0.0715 -0.0993 -0.0033 -0.1976 0.2572
12 N :dyy 0.8537 -0.0715 -0.0993 0.0033 0.1976 0.2572
13 N :dzz 0.7209 0.1092 -0.1591 -0.0000 -0.0000 -0.1754
14 N :fxxz -0.0150 -0.3149 0.1063 -0.3487 -0.0318 0.2609
15 N :fyyz -0.0150 -0.3149 0.1063 0.3487 0.0318 0.2609
16 N :fzzz -0.0015 -0.3131 -0.3209 0.0000 -0.0000 0.3146
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
2 N :px -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
3 N :px 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
4 N :dxz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
5 N :dxz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
6 N :fxxx 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
7 N :fxyy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
8 N :fxzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 -0.0000 0.0002
Orbital 8
1 N :px -0.8622
2 N :px 4.8800
3 N :px -0.2497
4 N :dxz 0.0218
5 N :dxz 0.0155
6 N :fxxx -0.6818
7 N :fxyy -0.6818
8 N :fxzz -0.7296
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6258 -0.1938 0.1767 -3.0964 -0.3360 -0.0000 0.0993
2 N :py -0.0352 -1.0898 -0.1300 4.7823 0.4349 0.0000 -0.2886
3 N :py 0.0675 0.8995 0.0214 0.3967 0.0424 0.0000 -0.0248
4 N :dyz -0.0039 -0.0030 -0.0043 0.0066 -0.0270 -0.0000 0.8216
5 N :dyz -0.0258 0.0401 0.6272 0.0598 -0.0570 0.0000 -0.3763
6 N :fxxy 0.0021 0.0768 0.0100 -0.3392 0.0910 0.4326 0.0394
7 N :fyyy 0.0021 0.0768 0.0100 -0.3392 0.0910 -0.1442 0.0394
8 N :fyzz 0.0046 0.0733 0.0023 -0.3045 -0.4473 0.0000 0.0002
Orbital 8
1 N :py -0.8622
2 N :py 4.8800
3 N :py -0.2497
4 N :dyz 0.0218
5 N :dyz 0.0155
6 N :fxxy -0.6818
7 N :fyyy -0.6818
8 N :fyzz -0.7296
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0168 0.0596 0.8205
2 N :dxy 0.6924 0.0066 -0.3952
3 N :fxyz -0.0119 0.6973 -0.0635
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7048 -0.0006 0.0094 0.0345 0.1469 0.0000 0.3793
2 N :s -0.0104 0.7290 -0.2450 -0.0657 0.6897 0.0000 1.9945
3 N :s 0.0027 0.0163 -0.0382 -0.4881 0.6111 -0.0000 -1.1033
4 N :s -0.0005 -0.0338 -0.1846 1.9887 -5.1065 -0.0000 3.8485
5 N :pz -0.0030 0.1378 0.7388 -0.3134 -0.0953 -0.0000 0.1138
6 N :pz 0.0030 -0.0070 -0.1136 -0.4411 -0.7556 -0.0000 -0.0612
7 N :pz 0.0013 -0.0108 0.3858 0.6522 2.4141 -0.0000 -1.2878
8 N :dxx 0.0008 0.0021 -0.0077 -0.0574 0.0446 0.0043 -0.1369
9 N :dyy 0.0008 0.0021 -0.0077 -0.0574 0.0446 -0.0043 -0.1369
10 N :dzz 0.0009 0.0002 0.0005 -0.0480 0.0656 -0.0000 -0.1311
11 N :dxx 0.0017 0.0046 -0.0232 -0.3347 0.5089 -0.3681 -1.1091
12 N :dyy 0.0017 0.0046 -0.0232 -0.3347 0.5089 0.3681 -1.1091
13 N :dzz 0.0013 0.0012 -0.0153 -0.4289 0.4560 0.0000 -0.6488
14 N :fxxz -0.0002 0.0003 0.0080 0.0243 0.0445 -0.0048 0.0054
15 N :fyyz -0.0002 0.0003 0.0080 0.0243 0.0445 0.0048 0.0054
16 N :fzzz -0.0001 0.0005 0.0070 0.0331 0.0459 0.0000 0.0155
Orbital 8 9 10 11 12
1 N :s -0.3934 -0.0124 -0.0000 -0.0000 -0.0464
2 N :s -1.6958 -0.2229 -0.0000 -0.0000 -0.2365
3 N :s 0.2089 0.1002 -0.0000 0.0000 0.2387
4 N :s 2.3868 -0.5337 0.0000 -0.0000 -1.2857
5 N :pz -0.9891 2.8360 0.0000 0.0000 0.4045
6 N :pz 1.1913 -4.2701 -0.0000 -0.0000 -0.1378
7 N :pz -1.3735 -0.5061 -0.0000 0.0000 0.4684
8 N :dxx 0.0533 -0.0087 -0.0659 -0.4120 -0.1677
9 N :dyy 0.0533 -0.0087 0.0659 0.4120 -0.1677
10 N :dzz 0.0342 0.0176 -0.0000 0.0000 0.4379
11 N :dxx -0.1009 0.1025 0.0173 0.2257 0.3157
12 N :dyy -0.1009 0.1025 -0.0173 -0.2257 0.3157
13 N :dzz 0.8203 0.5134 -0.0000 -0.0000 -0.0710
14 N :fxxz -0.0800 0.1419 0.3519 -0.0639 0.0965
15 N :fyyz -0.0800 0.1419 -0.3519 0.0639 0.0965
16 N :fzzz -0.0786 0.3033 0.0000 -0.0000 -0.1404
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
2 N :px -0.0803 -1.1176 0.3309 4.9140 0.0000 -0.1026 0.8600
3 N :px 0.1489 1.2585 -0.3806 0.2085 0.0000 0.0565 -0.2965
4 N :dxz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
5 N :dxz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
6 N :fxxx 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
7 N :fxyy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
8 N :fxzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
Orbital 8
1 N :px -1.2432
2 N :px 5.5304
3 N :px -0.3023
4 N :dxz 0.1149
5 N :dxz -0.1636
6 N :fxxx -0.7662
7 N :fxyy -0.7662
8 N :fxzz -0.6012
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7009 -0.1653 -0.1397 -3.1900 0.0000 -0.1836 -0.0533
2 N :py -0.0803 -1.1176 0.3309 4.9140 -0.0000 -0.1026 0.8600
3 N :py 0.1489 1.2585 -0.3806 0.2085 -0.0000 0.0565 -0.2965
4 N :dyz 0.0019 0.0069 -0.0011 0.0058 -0.0000 -0.4473 -0.7328
5 N :dyz 0.0109 0.0092 0.8845 -0.0264 0.0000 0.1604 0.6294
6 N :fxxy 0.0059 0.0751 -0.0251 -0.3213 0.4334 -0.0457 -0.0659
7 N :fyyy 0.0059 0.0751 -0.0251 -0.3213 -0.1445 -0.0457 -0.0659
8 N :fyzz 0.0044 0.0784 -0.0013 -0.3587 0.0000 0.4217 -0.4003
Orbital 8
1 N :py -1.2432
2 N :py 5.5304
3 N :py -0.3023
4 N :dyz 0.1149
5 N :dyz -0.1636
6 N :fxxy -0.7662
7 N :fyyy -0.7662
8 N :fyzz -0.6012
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy -0.0086 -0.1318 0.8240
2 N :dxy 0.7361 0.0345 -0.4515
3 N :fxyz 0.0097 0.7037 0.1278
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:58:37 2019
Host name : nazare024.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 : -109.2333108622964062
Iter. 1: Coupled cluster CC2 energy : -109.2273586581587210
Iter. 2: Coupled cluster CC2 energy : -109.2893928270363659
Iter. 3: Coupled cluster CC2 energy : -109.3141788877357925
Iter. 4: Coupled cluster CC2 energy : -109.3155151568108039
Iter. 5: Coupled cluster CC2 energy : -109.3159679207417412
Iter. 6: Coupled cluster CC2 energy : -109.3158782516412515
Iter. 7: Coupled cluster CC2 energy : -109.3158886213412160
Iter. 8: Coupled cluster CC2 energy : -109.3158997414802656
Iter. 9: Coupled cluster CC2 energy : -109.3158965048597224
Iter. 10: Coupled cluster CC2 energy : -109.3158974647164712
Iter. 11: Coupled cluster CC2 energy : -109.3158970832469095
Iter. 12: Coupled cluster CC2 energy : -109.3158971060133808
Iter. 13: Coupled cluster CC2 energy : -109.3158971027209105
CC2 energy converged to within 0.10D-07 is -109.315897102721
Final 2-norm of the CC vector function: 1.15810942D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total MP2 energy: -109.2333108623
Total CC2 energy: -109.3158971027
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5514589255 15.0059606974
2 0.6144032007 16.7187615534
3 0.6415475601 17.4573971465
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.764438177233956
@@ 1 2 -108.701493902046209
@@ 1 3 -108.674349542635028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.9371 %
Double Excitation Contribution : 24.0629 %
||T1||/||T2|| : 1.7764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.847972 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 7039 | -0.129493 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 7053 | -0.136205 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | 7536 | -0.149527 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.225181 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | 7908 | -0.149527 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.225181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.174284
Printed all double excitations greater than 0.098108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8688 %
Double Excitation Contribution : 44.1312 %
||T1||/||T2|| : 1.1252
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 | | 0.503758 |
| 2 2 | 1 1 | 40 | | 0.340975 |
| 3 3 | 1 1 | 47 | | 0.340975 |
| 5 5 | 1 2 | 68 | | -0.207151 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.276351 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.473682 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.276351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.149491
Printed all double excitations greater than 0.132863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5093 %
Double Excitation Contribution : 19.4907 %
||T1||/||T2|| : 2.0324
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 | | -0.842002 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 43 30 | 7551 | -0.120441 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | 7923 | -0.120440 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.140865 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.241032 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | -0.101828 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.140853 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | -0.101828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.179454
Printed all double excitations greater than 0.088297
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5074701077 13.8089640744
2 0.6191337079 16.8474852042
3 0.6618446068 18.0097078817
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.808426995068103
@@ 1 2 -108.696763394776241
@@ 1 3 -108.654052495966113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3347 %
Double Excitation Contribution (+/-): 2.1990 % / 4.4662 %
||T1||/||T2|| : 3.7421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.939134 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (+) 7536 | 0.053533 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.078785 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.078987 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.100259 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (+) 7908 | 0.053533 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.078785 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.078987 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.100259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193220
Printed all double excitations greater than 0.051634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7303 %
Double Excitation Contribution (+/-): 2.0458 % / 2.2239 %
||T1||/||T2|| : 4.7351
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 | | -0.924550 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | 0.042084 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | 0.042084 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (+) 7551 | -0.054459 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | (-) 7551 | -0.053134 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (+) 7923 | -0.054459 |
| 7 5 3 1 | 1 2 1 3 | 51 30 | (-) 7923 | -0.053134 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.046120 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.075363 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | 0.056208 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | 0.056208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.195684
Printed all double excitations greater than 0.041327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7707 %
Double Excitation Contribution (+/-): 28.4711 % / 1.7582 %
||T1||/||T2|| : 1.5192
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 | | -0.300180 |
| 2 2 | 1 1 | 40 | | -0.532494 |
| 3 3 | 1 1 | 47 | | -0.532494 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.519411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.167058
Printed all double excitations greater than 0.109962
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513321494 12.2813725243
2 0.6746514091 18.3581986996
3 0.7236440834 19.6913571843
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.864564953296195
@@ 2 2 -108.641245693666477
@@ 2 3 -108.592253019334109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2140 %
Double Excitation Contribution : 29.7860 %
||T1||/||T2|| : 1.5353
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 | | -0.169818 |
| 6 5 | 1 2 | 46 | | -0.806425 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.155484 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.300540 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.251260 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | 6531 | -0.111754 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.204429 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.155179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.167588
Printed all double excitations greater than 0.109153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1583 %
Double Excitation Contribution : 7.8417 %
||T1||/||T2|| : 3.4282
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 | | 0.957875 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061451 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | 7889 | 0.064189 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | 7981 | 0.125319 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | 7959 | 0.087925 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | 7973 | 0.135298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2480 %
Double Excitation Contribution : 23.7520 %
||T1||/||T2|| : 1.7917
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 | | -0.780087 |
| 6 5 | 1 2 | 46 | | 0.364373 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.276709 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.244472 |
| 8 5 3 1 | 3 13 1 2 | 41 27 | 7301 | 0.122583 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | 6545 | 0.117594 |
| 2 5 5 1 | 1 13 2 2 | 49 27 | 7309 | 0.105705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.174640
Printed all double excitations greater than 0.097472
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096975327 11.1484369730
2 0.6546966403 17.8152018191
3 0.6998453838 19.0437616268
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.906199569991060
@@ 2 2 -108.661200462460798
@@ 2 3 -108.616051718895847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6554 %
Double Excitation Contribution (+/-): 1.8431 % / 5.5015 %
||T1||/||T2|| : 3.5518
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 | | -0.947828 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 8 14 1 1 | 8 14 | (+) 6553 | -0.057908 |
| 6 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | 0.085201 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.098272 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.094823 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.118047 |
| 8 5 3 1 | 3 13 1 1 | 41 13 | (-) 6531 | 0.062253 |
| 2 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | 0.059499 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3726 %
Double Excitation Contribution (+/-): 0.8378 % / 1.7896 %
||T1||/||T2|| : 6.0877
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 | | 0.969119 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 6 12 1 3 | 6 40 | (+) 7981 | 0.054284 |
| 6 5 1 1 | 6 12 1 3 | 6 40 | (-) 7981 | -0.059250 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (+) 7959 | 0.038908 |
| 8 5 3 1 | 1 11 1 3 | 39 39 | (-) 7959 | -0.041403 |
| 2 5 5 1 | 5 11 2 3 | 53 39 | (-) 7973 | -0.054436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4747 %
Double Excitation Contribution (+/-): 3.3761 % / 10.1491 %
||T1||/||T2|| : 2.5286
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 | | -0.843549 |
| 6 5 | 1 2 | 46 | | 0.297912 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.229051 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.161143 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.161363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.185984
Printed all double excitations greater than 0.073553
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4513331396 12.2813994690
2 0.6746516481 18.3582052036
3 0.7236428303 19.6913230866
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.864563963097766
@@ 3 2 -108.641245454649649
@@ 3 3 -108.592254272402215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2138 %
Double Excitation Contribution : 29.7862 %
||T1||/||T2|| : 1.5353
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 | | -0.169816 |
| 7 5 | 1 2 | 46 | | -0.806424 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.204429 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.251260 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.300540 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | 6531 | -0.111752 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | 6545 | -0.155484 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | 7203 | -0.155185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.167587
Printed all double excitations greater than 0.109153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1582 %
Double Excitation Contribution : 7.8418 %
||T1||/||T2|| : 3.4282
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 | | 0.957875 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061453 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | 8149 | 0.064176 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | 8211 | 0.087923 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | 8225 | 0.125320 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | 8233 | 0.135298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.191998
Printed all double excitations greater than 0.056006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.2483 %
Double Excitation Contribution : 23.7517 %
||T1||/||T2|| : 1.7917
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 | | 0.780086 |
| 7 5 | 1 2 | 46 | | -0.364378 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | 6553 | -0.117597 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.244464 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.276705 |
| 5 5 3 1 | 14 13 1 2 | 41 27 | 7301 | -0.105707 |
| 3 5 5 1 | 1 13 2 2 | 49 27 | 7309 | -0.122585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.174641
Printed all double excitations greater than 0.097471
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096968626 11.1484187376
2 0.6546964727 17.8151972601
3 0.6998435549 19.0437118604
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.906200240129209
@@ 3 2 -108.661200629999826
@@ 3 3 -108.616053547778151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6554 %
Double Excitation Contribution (+/-): 1.8431 % / 5.5014 %
||T1||/||T2|| : 3.5518
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 | | 0.947828 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 8 14 1 1 | 8 14 | (-) 6553 | -0.059500 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.118044 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.098273 |
| 5 5 3 1 | 14 13 1 1 | 41 13 | (-) 6531 | -0.062253 |
| 3 5 5 1 | 7 13 2 1 | 55 13 | (-) 6545 | -0.085201 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.075042 |
| 8 6 1 1 | 2 1 3 3 | 8 17 | (+) 10954 | -0.057908 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.094822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.192515
Printed all double excitations greater than 0.054202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3726 %
Double Excitation Contribution (+/-): 0.8378 % / 1.7897 %
||T1||/||T2|| : 6.0877
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 | | 0.969119 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 8 2 2 1 | 16 44 | (+) 8211 | 0.038908 |
| 7 6 1 2 | 8 2 2 1 | 16 44 | (-) 8211 | -0.041404 |
| 5 6 3 2 | 3 2 1 1 | 30 44 | (-) 8225 | -0.059249 |
| 5 6 3 2 | 11 2 1 1 | 38 44 | (-) 8233 | -0.054436 |
| 4 5 5 2 | 3 7 2 1 | 31 31 | (+) 11411 | -0.054284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4747 %
Double Excitation Contribution (+/-): 3.3760 % / 10.1493 %
||T1||/||T2|| : 2.5285
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 | | 0.843547 |
| 7 5 | 1 2 | 46 | | -0.297923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.161379 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.229047 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.161138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.185984
Printed all double excitations greater than 0.073554
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6525502318 17.7567950733
2 0.6608328249 17.9821758971
3 0.7437468371 20.2383809384
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.663346870940885
@@ 4 2 -108.655064277813878
@@ 4 3 -108.572150265654145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.0599 %
Double Excitation Contribution : 71.9401 %
||T1||/||T2|| : 0.6245
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 | | 0.365597 |
| 3 2 | 1 1 | 10 | | 0.365601 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.440067 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.382059 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.440059 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.382051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.105943
Printed all double excitations greater than 0.169635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4135 %
Double Excitation Contribution : 72.5865 %
||T1||/||T2|| : 0.6145
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 | | -0.361191 |
| 3 2 | 1 1 | 10 | | 0.361194 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.414689 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.414688 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.414682 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.414683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.104716
Printed all double excitations greater than 0.170395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0150 %
Double Excitation Contribution : 99.9850 %
||T1||/||T2|| : 0.0122
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 | | -0.008657 |
| 3 2 | 5 1 | 14 | | 0.008656 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.499968 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.499964 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.499949 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.499967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002449
Printed all double excitations greater than 0.199985
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6597737812 17.9533578531
2 0.6622053172 18.0195233133
3 0.7441764153 20.2500703571
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.656123321475590
@@ 4 2 -108.653691785481143
@@ 4 3 -108.571720687407492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.5981 %
Double Excitation Contribution (+/-): 1.0401 % / 39.3618 %
||T1||/||T2|| : 1.2145
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 | | -0.532724 |
| 3 2 | 1 1 | 10 | | 0.532726 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.348284 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.255129 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.348282 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.255127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.154400
Printed all double excitations greater than 0.127125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.3328 %
Double Excitation Contribution (+/-): 1.0846 % / 36.5826 %
||T1||/||T2|| : 1.2864
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 | | 0.545265 |
| 3 2 | 1 1 | 10 | | 0.545223 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.317590 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.267986 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.317617 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | -0.268006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.157902
Printed all double excitations greater than 0.122747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0163 %
Double Excitation Contribution (+/-): 0.0000 % / 99.9837 %
||T1||/||T2|| : 0.0128
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 | | 0.008005 |
| 3 2 | 5 1 | 14 | | 0.008005 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.460239 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.537018 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.460004 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.536678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002550
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 43
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 0.3194053103 8.6914606160
2 0.3522816041 9.5860700786
3 0.4158421806 11.3156413462
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.996491792469556
@@ 5 2 -108.963615498645652
@@ 5 3 -108.900054922150659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3607 %
Double Excitation Contribution : 3.6393 %
||T1||/||T2|| : 5.1457
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 | | -0.690976 |
| 7 3 | 1 1 | 51 | | 0.690976 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.039753 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.052580 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | -0.039753 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.052580 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.052929 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.052929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7526 %
Double Excitation Contribution : 5.2474 %
||T1||/||T2|| : 4.2493
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 | | 0.724583 |
| 6 2 | 1 1 | 43 | | -0.448734 |
| 7 3 | 1 1 | 51 | | -0.448734 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082518 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.080630 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.080630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6063 %
Double Excitation Contribution : 7.3937 %
||T1||/||T2|| : 3.5391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.198785 |
| 5 1 | 1 3 | 29 | | 0.932000 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.123326 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.115361 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.115361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054383
*******************************************************************************
--------------------------
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. 51
Start vector guessed from diagonal
... selected element no. 43
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 0.1852181024 5.0400409468
2 0.2392380507 6.5099985165
3 0.3178813623 8.6499918821
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.130679000328712
@@ 5 2 -109.076659051974744
@@ 5 3 -108.998015740444032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.2930 % / 0.5347 %
||T1||/||T2|| : 10.9467
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 | | 0.684472 |
| 7 3 | 1 1 | 51 | | 0.684472 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.020810 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.018910 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.020810 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.018910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1362 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6409 %
||T1||/||T2|| : 10.7132
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 | | 0.698081 |
| 7 3 | 1 1 | 51 | | -0.698081 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.021747 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.021964 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.021747 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018588
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4486 %
Double Excitation Contribution (+/-): 0.5053 % / 1.0461 %
||T1||/||T2|| : 7.9661
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 | | 0.959321 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.043227 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.043227 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.035844 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024911
*******************************************************************************
--------------------------
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 0.2717001171 7.3933362773
2 0.4056834290 11.0392076533
3 0.6147499446 16.7281969366
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.044196985585458
@@ 6 2 -108.910213673750647
@@ 6 3 -108.701147158081994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0881 %
Double Excitation Contribution : 6.9119 %
||T1||/||T2|| : 3.6698
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 | | 0.948921 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.095513 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.131501 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.109583 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.058754 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.055411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6182 %
Double Excitation Contribution : 3.3818 %
||T1||/||T2|| : 5.3451
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 | | 0.972485 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.038485 |
| 1 2 5 1 | 10 4 2 3 | 81 18 | 1509 | 0.040261 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.043587 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.047908 |
| 1 1 5 2 | 13 11 1 1 | 71 32 | 2675 | 0.041884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7420 %
Double Excitation Contribution : 22.2580 %
||T1||/||T2|| : 1.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.804627 |
| 6 1 | 1 3 | 17 | | 0.287174 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.136256 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.310576 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.223117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.176343
Printed all double excitations greater than 0.094357
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366440286 6.4394115831
2 0.3628476347 9.8735863988
3 0.6063992210 16.5009621878
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.079253074124395
@@ 6 2 -108.953049467973017
@@ 6 3 -108.709497881702077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution (+/-): 0.5865 % / 1.3160 %
||T1||/||T2|| : 7.1805
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 | | 0.969420 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.036373 |
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.036142 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.040992 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.052704 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.033606 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.041298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0084 %
Double Excitation Contribution (+/-): 0.2418 % / 0.7498 %
||T1||/||T2|| : 9.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.977544 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 13 11 1 1 | 71 32 | (-) 2675 | 0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7526 %
Double Excitation Contribution (+/-): 1.0512 % / 4.1962 %
||T1||/||T2|| : 4.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.921322 |
| 6 1 | 1 3 | 17 | | 0.246117 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.080939 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | -0.074352 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.123370 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.072158 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.046654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045814
*******************************************************************************
--------------------------
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 0.2717001171 7.3933362773
2 0.4056834290 11.0392076533
3 0.6147499446 16.7281969366
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.044196985585458
@@ 7 2 -108.910213673750661
@@ 7 3 -108.701147158081994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0881 %
Double Excitation Contribution : 6.9119 %
||T1||/||T2|| : 3.6698
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 | | 0.948921 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.095513 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.109583 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.131501 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.055411 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.058754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6182 %
Double Excitation Contribution : 3.3818 %
||T1||/||T2|| : 5.3451
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 | | 0.972485 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.038485 |
| 1 3 5 1 | 13 4 2 3 | 84 18 | 1512 | 0.040261 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.043587 |
| 1 1 5 3 | 12 3 1 1 | 70 27 | 2254 | 0.041884 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.047908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196589
Printed all double excitations greater than 0.036780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7420 %
Double Excitation Contribution : 22.2580 %
||T1||/||T2|| : 1.8689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.804627 |
| 7 1 | 1 3 | 17 | | 0.287174 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | -0.136256 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.223117 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.310576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.176343
Printed all double excitations greater than 0.094357
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366440286 6.4394115831
2 0.3628476347 9.8735863988
3 0.6063992210 16.5009621878
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.079253074124381
@@ 7 2 -108.953049467973031
@@ 7 3 -108.709497881702063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0974 %
Double Excitation Contribution (+/-): 0.5865 % / 1.3160 %
||T1||/||T2|| : 7.1805
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 | | 0.969420 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.036373 |
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | 0.036142 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.041298 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.052704 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.040992 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.033606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0084 %
Double Excitation Contribution (+/-): 0.2418 % / 0.7498 %
||T1||/||T2|| : 9.9924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.977544 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 12 3 1 1 | 70 27 | (-) 2254 | 0.020589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7526 %
Double Excitation Contribution (+/-): 1.0512 % / 4.1962 %
||T1||/||T2|| : 4.2494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.921322 |
| 7 1 | 1 3 | 17 | | 0.246117 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.080939 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.072158 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.123370 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | -0.074352 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.046654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194682
Printed all double excitations greater than 0.045814
*******************************************************************************
--------------------------
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. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856147615 7.7719730116
2 0.3194054206 8.6914636186
3 0.8753250431 23.8188060568
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.030282341205975
@@ 8 2 -108.996491682122780
@@ 8 3 -108.440572059605216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0185 %
Double Excitation Contribution : 2.9815 %
||T1||/||T2|| : 5.7044
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 | | 0.692419 |
| 7 2 | 1 1 | 10 | | -0.692415 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.047153 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.043166 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043166 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.047152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196996
Printed all double excitations greater than 0.034534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3607 %
Double Excitation Contribution : 3.6393 %
||T1||/||T2|| : 5.1457
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 | | 0.690976 |
| 7 2 | 1 1 | 10 | | 0.690977 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.042533 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.049799 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.049800 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.042532 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.052928 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.052928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196327
Printed all double excitations greater than 0.038154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0968 %
Double Excitation Contribution : 12.9032 %
||T1||/||T2|| : 2.5981
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 | | 0.655118 |
| 7 2 | 2 1 | 11 | | 0.655071 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.123174 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.142713 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.142697 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.123197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.186651
Printed all double excitations greater than 0.071842
*******************************************************************************
--------------------------
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. 11
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392356453 6.5099330616
2 0.2812962368 7.6544599764
3 0.8736650697 23.7736358819
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.076661457399581
@@ 8 2 -109.034600865919515
@@ 8 3 -108.442232033039588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1361 %
Double Excitation Contribution (+/-): 0.2229 % / 0.6410 %
||T1||/||T2|| : 10.7125
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 | | 0.698083 |
| 7 2 | 1 1 | 10 | | 0.698079 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.020118 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.023597 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.023600 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.020117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199134
Printed all double excitations greater than 0.018589
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8676 %
Double Excitation Contribution (+/-): 0.2638 % / 0.8686 %
||T1||/||T2|| : 9.3438
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 | | 0.698842 |
| 7 2 | 1 1 | 10 | | -0.698828 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.027367 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.027371 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.026142 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.026143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021283
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3762 %
Double Excitation Contribution (+/-): 0.7941 % / 2.8297 %
||T1||/||T2|| : 5.1570
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 | | 0.687007 |
| 7 2 | 2 1 | 11 | | 0.687059 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.056383 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.066397 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.066401 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.056381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196343
Printed all double excitations greater than 0.038073
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 : -109.3158971027209105
Iter. 1: Coupled cluster CCSD energy : -108.7248422905035312
Iter. 2: Coupled cluster CCSD energy : -109.0129107133190871
Iter. 3: Coupled cluster CCSD energy : -109.0177251399305192
Iter. 4: Coupled cluster CCSD energy : -109.0300890430922180
Iter. 5: Coupled cluster CCSD energy : -109.0397160337177809
Iter. 6: Coupled cluster CCSD energy : -109.0445065675133662
Iter. 7: Coupled cluster CCSD energy : -109.0455979611316195
Iter. 8: Coupled cluster CCSD energy : -109.0461222253505866
Iter. 9: Coupled cluster CCSD energy : -109.0462704287678548
Iter. 10: Coupled cluster CCSD energy : -109.0461720275677209
Iter. 11: Coupled cluster CCSD energy : -109.0462038957145268
Iter. 12: Coupled cluster CCSD energy : -109.0462050193169148
Iter. 13: Coupled cluster CCSD energy : -109.0462056982726722
Iter. 14: Coupled cluster CCSD energy : -109.0462056740468313
Iter. 15: Coupled cluster CCSD energy : -109.0462065713133626
Iter. 16: Coupled cluster CCSD energy : -109.0462069341352276
Iter. 17: Coupled cluster CCSD energy : -109.0462072643052807
Iter. 18: Coupled cluster CCSD energy : -109.0462070307447817
Iter. 19: Coupled cluster CCSD energy : -109.0462072024534024
Iter. 20: Coupled cluster CCSD energy : -109.0462072429242255
Iter. 21: Coupled cluster CCSD energy : -109.0462072583842712
Iter. 22: Coupled cluster CCSD energy : -109.0462072614762405
CCSD energy converged to within 0.10D-07 is -109.046207261476
Final 2-norm of the CC vector function: 9.86817414D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.3158971027
Total CCSD energy: -109.0462072615
+--------------------------------------------+
! 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 0.1936061869 5.2682923373
2 0.3584276036 9.7533112331
3 0.3856345770 10.4936506390
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.852601074572036
@@ 1 2 -108.687779657872568
@@ 1 3 -108.660572684491029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9166 %
Double Excitation Contribution : 99.0834 %
||T1||/||T2|| : 0.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.062212 |
| 2 2 | 2 1 | 41 | | 0.019403 |
| 3 3 | 1 1 | 47 | | -0.062213 |
| 3 3 | 2 1 | 48 | | 0.019403 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403136 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.218811 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403140 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.706331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.019148
Printed all double excitations greater than 0.199081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7512 %
Double Excitation Contribution : 99.2488 %
||T1||/||T2|| : 0.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.055535 |
| 2 2 | 2 1 | 41 | | -0.020558 |
| 3 3 | 1 1 | 47 | | 0.055503 |
| 3 3 | 2 1 | 48 | | -0.020548 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.287957 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.213483 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | 0.287802 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.538894 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.288041 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.538920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.017334
Printed all double excitations greater than 0.199247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4372 %
Double Excitation Contribution : 97.5628 %
||T1||/||T2|| : 0.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 30 | | 0.032853 |
| 5 5 | 1 2 | 68 | | 0.145224 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.324916 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.324920 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | 0.567514 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | 0.567516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.031223
Printed all double excitations greater than 0.197548
--------------------------
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 0.3377804272 9.1914729821
2 0.3904978076 10.6259858763
3 0.5053405992 13.7510172021
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.708426834314167
@@ 1 2 -108.655709453857824
@@ 1 3 -108.540866662262687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2174 %
Double Excitation Contribution (+/-): 0.1424 % / 96.6402 %
||T1||/||T2|| : 0.1823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.170046 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.678130 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.678130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.035874
Printed all double excitations greater than 0.196756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4453 %
Double Excitation Contribution (+/-): 64.6715 % / 29.8832 %
||T1||/||T2|| : 0.2400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.220108 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.288734 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.376813 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.288734 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.376813 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.683405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.046670
Printed all double excitations greater than 0.194478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6389 %
Double Excitation Contribution (+/-): 0.9866 % / 4.3745 %
||T1||/||T2|| : 4.2015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.944881 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.079269 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.062506 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.079269 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.062506 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.077459 |
| 5 6 2 1 | 1 1 1 2 | 25 9 | (-) 10497 | -0.077583 |
| 5 7 3 1 | 1 1 1 2 | 28 9 | (-) 12115 | -0.077583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194565
Printed all double excitations greater than 0.046308
*******************************************************************************
--------------------------
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 0.3091966338 8.4136683995
2 0.3412235620 9.2851654478
3 0.3957445218 10.7687562328
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.737010627647294
@@ 2 2 -108.704983699450864
@@ 2 3 -108.650462739636410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0082 %
Double Excitation Contribution : 89.9918 %
||T1||/||T2|| : 0.3335
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 | | -0.095574 |
| 6 5 | 1 2 | 46 | | -0.295693 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.711256 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.200423 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.531699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.063271
Printed all double excitations greater than 0.189728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0229 %
Double Excitation Contribution : 99.9771 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.004924 |
| 1 2 | 8 1 | 29 | | 0.006884 |
| 2 1 | 5 3 | 19 | | 0.009223 |
| 4 3 | 1 1 | 35 | | 0.004928 |
| 4 3 | 2 1 | 36 | | 0.006884 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.462942 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.462982 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.462979 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.462982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.003024
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1945 %
Double Excitation Contribution : 96.8055 %
||T1||/||T2|| : 0.1817
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 | | 0.043832 |
| 6 5 | 1 2 | 46 | | 0.166763 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.384541 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.808732 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.267505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.035746
Printed all double excitations greater than 0.196780
*******************************************************************************
--------------------------
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 0.2583340056 7.0296258810
2 0.3264608103 8.8834505396
3 0.3548178310 9.6550843227
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.787873255870110
@@ 2 2 -108.719746451139741
@@ 2 3 -108.691389430518427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5055 %
Double Excitation Contribution (+/-): 2.9305 % / 95.5639 %
||T1||/||T2|| : 0.1236
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 | | 0.112934 |
| 2 1 | 2 3 | 16 | | -0.032314 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.624376 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.217703 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.024540
Printed all double excitations greater than 0.198489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.9223 %
Double Excitation Contribution (+/-): 25.6385 % / 46.4391 %
||T1||/||T2|| : 0.6224
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 | | 0.516778 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.257203 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.496897 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.504265 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.296910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.105683
Printed all double excitations greater than 0.169797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4217 %
Double Excitation Contribution (+/-): 7.0792 % / 88.4991 %
||T1||/||T2|| : 0.2151
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 | | 0.044164 |
| 6 5 | 1 2 | 46 | | 0.200980 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.204324 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.219985 |
| 6 5 1 1 | 8 10 3 3 | 24 38 | (-) 7889 | -0.583748 |
| 5 5 2 1 | 8 10 1 3 | 32 38 | (+) 7897 | -0.207468 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.231950 |
| 4 7 5 1 | 2 1 1 3 | 27 17 | (-) 10973 | 0.549560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.042056
Printed all double excitations greater than 0.195528
*******************************************************************************
--------------------------
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 0.3091965841 8.4136670459
2 0.3412235664 9.2851655669
3 0.3957445430 10.7687568088
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.737010677392220
@@ 3 2 -108.704983695074262
@@ 3 3 -108.650462718469186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0082 %
Double Excitation Contribution : 89.9918 %
||T1||/||T2|| : 0.3335
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 | | -0.095574 |
| 7 5 | 1 2 | 46 | | -0.295693 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.200423 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.711255 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.531699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.063271
Printed all double excitations greater than 0.189728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0229 %
Double Excitation Contribution : 99.9771 %
||T1||/||T2|| : 0.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.004927 |
| 1 3 | 8 1 | 32 | | 0.006884 |
| 3 1 | 5 3 | 19 | | -0.009223 |
| 4 2 | 1 1 | 22 | | -0.004925 |
| 4 2 | 2 1 | 23 | | -0.006884 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.462964 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.462988 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.462964 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.462966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9261
Printed all single excitations greater than 0.003024
Printed all double excitations greater than 0.199977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1944 %
Double Excitation Contribution : 96.8056 %
||T1||/||T2|| : 0.1817
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 | | 0.043832 |
| 7 5 | 1 2 | 46 | | 0.166762 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.384540 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.267506 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.808732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.035746
Printed all double excitations greater than 0.196780
*******************************************************************************
--------------------------
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 0.2583340055 7.0296258774
2 0.3264608102 8.8834505359
3 0.3548179246 9.6550868715
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.787873256003806
@@ 3 2 -108.719746451274602
@@ 3 3 -108.691389336851415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5055 %
Double Excitation Contribution (+/-): 2.9305 % / 95.5639 %
||T1||/||T2|| : 0.1236
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 | | -0.112934 |
| 3 1 | 2 3 | 16 | | 0.032314 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.624381 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.217703 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.645229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.024540
Printed all double excitations greater than 0.198489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.9223 %
Double Excitation Contribution (+/-): 25.6385 % / 46.4391 %
||T1||/||T2|| : 0.6224
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 | | -0.516778 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.504275 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.257193 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.496897 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.296900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.105683
Printed all double excitations greater than 0.169797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4215 %
Double Excitation Contribution (+/-): 7.0790 % / 88.4995 %
||T1||/||T2|| : 0.2151
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 | | -0.044165 |
| 7 5 | 1 2 | 46 | | -0.200975 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.219614 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.203951 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | 0.583826 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.232323 |
| 4 5 5 2 | 2 7 2 1 | 30 31 | (+) 11410 | -0.207466 |
| 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | -0.549486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.042055
Printed all double excitations greater than 0.195529
*******************************************************************************
--------------------------
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 0.2620449118 7.1306047762
2 0.3224791081 8.7751029091
3 0.3394938657 9.2380980173
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.784162349643225
@@ 4 2 -108.723728153417071
@@ 4 3 -108.706713395748153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0188 %
Double Excitation Contribution : 99.9812 %
||T1||/||T2|| : 0.0137
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 | | -0.009685 |
| 3 2 | 5 1 | 14 | | 0.009685 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.494157 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.494157 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.494157 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.494157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.002739
Printed all double excitations greater than 0.199981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2297 %
Double Excitation Contribution : 97.7703 %
||T1||/||T2|| : 0.1510
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 | | 0.100154 |
| 3 2 | 1 1 | 10 | | 0.100154 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.224337 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.461777 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.445307 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.461777 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.445307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.029864
Printed all double excitations greater than 0.197758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0273 %
Double Excitation Contribution : 99.9727 %
||T1||/||T2|| : 0.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.010073 |
| 2 3 | 5 1 | 21 | | 0.004964 |
| 3 2 | 1 1 | 10 | | 0.010073 |
| 3 2 | 5 1 | 14 | | 0.004964 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.482627 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.505856 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.482627 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.505856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.003303
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
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 0.1949785783 5.3056370068
2 0.2570929990 6.9958563730
3 0.3526322807 9.5956124738
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.851228683178391
@@ 4 2 -108.789114262495090
@@ 4 3 -108.693574980818653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1639 %
Double Excitation Contribution (+/-): 0.0640 % / 99.7720 %
||T1||/||T2|| : 0.0405
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 | | 0.025840 |
| 2 3 | 5 1 | 21 | | 0.009369 |
| 3 2 | 1 1 | 10 | | 0.025840 |
| 3 2 | 5 1 | 14 | | 0.009369 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.486668 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.485766 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.486668 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.485766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.008098
Printed all double excitations greater than 0.199836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5372 %
Double Excitation Contribution (+/-): 0.1424 % / 99.3204 %
||T1||/||T2|| : 0.0735
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 | | 0.050478 |
| 3 2 | 1 1 | 10 | | -0.050478 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.489937 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.483244 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.489937 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.483244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.014659
Printed all double excitations greater than 0.199462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5604 %
Double Excitation Contribution (+/-): 11.0198 % / 84.4198 %
||T1||/||T2|| : 0.2186
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 | | -0.142816 |
| 2 3 | 2 1 | 18 | | 0.044982 |
| 3 2 | 1 1 | 10 | | 0.142816 |
| 3 2 | 2 1 | 11 | | -0.044982 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.278005 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.401267 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.221845 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.200714 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.404812 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.401267 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.404812 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.221843 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.200715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.042710
Printed all double excitations greater than 0.195386
*******************************************************************************
--------------------------
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 0.1789285372 4.8688931726
2 0.2436831322 6.6309553348
3 0.5517712961 15.0144607335
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.867278724249104
@@ 5 2 -108.802524129310612
@@ 5 3 -108.494435965400982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1211 %
Double Excitation Contribution : 5.8789 %
||T1||/||T2|| : 4.0013
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 | | -0.681296 |
| 7 3 | 1 1 | 51 | | 0.681296 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.107742 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.107742 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.064412 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.064412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5102 %
Double Excitation Contribution : 5.4898 %
||T1||/||T2|| : 4.1492
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 | | 0.742123 |
| 6 2 | 1 1 | 43 | | -0.432953 |
| 7 3 | 1 1 | 51 | | -0.432953 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.078644 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.064374 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.064374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194433
Printed all double excitations greater than 0.046860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2406 %
Double Excitation Contribution : 11.7594 %
||T1||/||T2|| : 2.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.373785 |
| 5 1 | 1 3 | 29 | | 0.548701 |
| 5 1 | 2 3 | 30 | | 0.318195 |
| 6 2 | 1 1 | 43 | | 0.377483 |
| 7 3 | 1 1 | 51 | | 0.377483 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.146109 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.104062 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.104062 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.133521 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.133521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.187873
Printed all double excitations greater than 0.068584
*******************************************************************************
--------------------------
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 -0.0105492276 -0.2870590840
2 0.0853139929 2.3215118381
3 0.2070147811 5.6331587447
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.056756489027222
@@ 5 2 -108.960893268621447
@@ 5 3 -108.839192480412521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.2871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4600 %
Double Excitation Contribution (+/-): 0.1477 % / 0.3922 %
||T1||/||T2|| : 13.5718
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 | | 0.686978 |
| 7 3 | 1 1 | 51 | | 0.686978 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004406 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.004986 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009890 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005872 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005017 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009890 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005872 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005017 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004406 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.004986 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.004927 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003568 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003219 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006336 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003897 |
| 1 2 5 2 | 1 2 2 1 | 72 41 | (+) 3432 | 0.004113 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.006121 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004997 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003941 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003627 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.003897 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003627 |
| 6 3 2 3 | 6 3 1 1 | 48 49 | (+) 4080 | 0.004113 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.004997 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003941 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.003893 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.007401 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.004927 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.008550 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003716 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003477 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003204 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.004803 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.006121 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003568 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003219 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006336 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004554 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004554 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003232 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003143 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.011640 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.006919 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004170 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.011640 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004170 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003590 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006212 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003059 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003035 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003402 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.008584 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003369 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003590 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.008070 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005878 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.004861 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004382 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.010796 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012046 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004681 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007849 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004382 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004592 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.012046 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.011640 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004170 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003232 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003143 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.011640 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.006919 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004170 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006212 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003059 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003035 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003402 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.008584 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003590 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003369 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003590 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.012046 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.008070 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005878 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.004861 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007849 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.012046 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004681 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004382 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004382 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.010796 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004592 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007401 |
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004803 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.008550 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003716 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003477 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.003893 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2984 %
Double Excitation Contribution (+/-): 0.0805 % / 0.6211 %
||T1||/||T2|| : 11.8966
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 | | 0.698585 |
| 7 3 | 1 1 | 51 | | -0.698585 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.025106 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.025106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0999 %
Double Excitation Contribution (+/-): 0.1263 % / 0.7737 %
||T1||/||T2|| : 10.4931
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 | | 0.960480 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.026436 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.026436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018974
*******************************************************************************
--------------------------
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 0.1703239087 4.6347493203
2 0.2686199821 7.3095215399
3 0.5234577089 14.2440088336
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.875883352758223
@@ 6 2 -108.777587279355970
@@ 6 3 -108.522749552610676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4624 %
Double Excitation Contribution : 5.5376 %
||T1||/||T2|| : 4.1302
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 | | 0.962576 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065977 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.104517 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.056120 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.056580 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | 5788 | 0.050193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5664 %
Double Excitation Contribution : 4.4336 %
||T1||/||T2|| : 4.6427
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 | | 0.964724 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046044 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.046878 |
| 1 1 5 2 | 9 6 1 1 | 67 27 | 2251 | 0.042970 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | 0.061733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1001 %
Double Excitation Contribution : 44.8999 %
||T1||/||T2|| : 1.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.718416 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.487988 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.182407 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.135125 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.309667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.148459
Printed all double excitations greater than 0.134015
*******************************************************************************
--------------------------
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 0.1214421622 3.3046093338
2 0.2190320083 5.9601641321
3 0.5413477867 14.7308226161
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.924765099317000
@@ 6 2 -108.827175253176392
@@ 6 3 -108.504859474738637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9094 %
Double Excitation Contribution (+/-): 0.1160 % / 0.9746 %
||T1||/||T2|| : 9.5233
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 | | 0.973127 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.023716 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.032520 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.031866 |
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | -0.021416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1013 % / 0.8752 %
||T1||/||T2|| : 10.0701
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 | | 0.969631 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023255 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.022581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution (+/-): 0.1168 % / 8.9018 %
||T1||/||T2|| : 3.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.935505 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.077097 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | -0.133214 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.082970 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.191402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060062
*******************************************************************************
--------------------------
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 0.1703239087 4.6347493203
2 0.2686199821 7.3095215399
3 0.5234577089 14.2440088336
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.875883352758223
@@ 7 2 -108.777587279355970
@@ 7 3 -108.522749552610676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4624 %
Double Excitation Contribution : 5.5376 %
||T1||/||T2|| : 4.1302
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 | | 0.962576 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.065977 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.056120 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.104517 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.056580 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | 7390 | 0.050193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5664 %
Double Excitation Contribution : 4.4336 %
||T1||/||T2|| : 4.6427
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 | | 0.964724 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.046044 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.046878 |
| 1 1 5 3 | 3 8 2 1 | 74 32 | 2678 | 0.042970 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | 0.061733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042112
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.1001 %
Double Excitation Contribution : 44.8999 %
||T1||/||T2|| : 1.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.718416 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.182407 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.487988 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.135125 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.309667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.148459
Printed all double excitations greater than 0.134015
*******************************************************************************
--------------------------
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 0.1214421622 3.3046093338
2 0.2190320083 5.9601641321
3 0.5413477867 14.7308226161
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.924765099317014
@@ 7 2 -108.827175253176392
@@ 7 3 -108.504859474738637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9094 %
Double Excitation Contribution (+/-): 0.1160 % / 0.9746 %
||T1||/||T2|| : 9.5233
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 | | 0.973127 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.032520 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.023716 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.031866 |
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | -0.021416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0235 %
Double Excitation Contribution (+/-): 0.1013 % / 0.8752 %
||T1||/||T2|| : 10.0701
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 | | 0.969631 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.023255 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.022581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.199021
Printed all double excitations greater than 0.019764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9815 %
Double Excitation Contribution (+/-): 0.1168 % / 8.9018 %
||T1||/||T2|| : 3.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.935505 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (-) 1530 | -0.077097 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | -0.133214 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.082970 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.191402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.190768
Printed all double excitations greater than 0.060062
*******************************************************************************
--------------------------
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 0.1547580913 4.2111818822
2 0.1789285317 4.8688930217
3 0.7863475113 21.3976042530
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.891449170167490
@@ 8 2 -108.867278729794108
@@ 8 3 -108.259859750160402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9858 %
Double Excitation Contribution : 4.0142 %
||T1||/||T2|| : 4.8899
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 | | 0.687790 |
| 7 2 | 1 1 | 10 | | -0.687790 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.052314 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.043885 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.043885 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.052314 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.044270 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.044270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1211 %
Double Excitation Contribution : 5.8789 %
||T1||/||T2|| : 4.0012
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 | | 0.681297 |
| 7 2 | 1 1 | 10 | | 0.681296 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.054580 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.058987 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.058987 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.054580 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.064411 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.064411 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.058646 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.058646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7263 %
Double Excitation Contribution : 28.2737 %
||T1||/||T2|| : 1.5928
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 | | 0.592822 |
| 7 2 | 2 1 | 11 | | 0.592819 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.213742 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.137141 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.137140 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.213742 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.198056 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.198057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.169383
Printed all double excitations greater than 0.106346
*******************************************************************************
--------------------------
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 0.0853140508 2.3215134157
2 0.1286662931 3.5011879351
3 0.7188365290 19.5605369740
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.960893210644628
@@ 8 2 -108.917540968425470
@@ 8 3 -108.327370732503539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2984 %
Double Excitation Contribution (+/-): 0.0805 % / 0.6211 %
||T1||/||T2|| : 11.8966
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 | | 0.698585 |
| 7 2 | 1 1 | 10 | | 0.698585 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.018278 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.018278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8551 %
Double Excitation Contribution (+/-): 0.0936 % / 1.0513 %
||T1||/||T2|| : 9.2922
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 | | 0.698181 |
| 7 2 | 1 1 | 10 | | -0.698181 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.024969 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.024969 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.031382 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.031382 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.023210 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.023210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1059 %
Double Excitation Contribution (+/-): 0.9451 % / 94.9490 %
||T1||/||T2|| : 0.2069
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 | | 0.042405 |
| 6 3 | 2 1 | 19 | | -0.072701 |
| 7 2 | 2 1 | 11 | | -0.072701 |
| 8 1 | 1 3 | 7 | | -0.163751 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.656807 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.656808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.040526
Printed all double excitations greater than 0.195851
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 : -109.0462072614762405
Iter. 1: Coupled cluster CC3 energy : -109.1539457419422234
Iter. 2: Coupled cluster CC3 energy : -109.1112797379282142
Iter. 3: Coupled cluster CC3 energy : -109.1144830490371476
Iter. 4: Coupled cluster CC3 energy : -109.1184995373855315
Iter. 5: Coupled cluster CC3 energy : -109.1208627478149538
Iter. 6: Coupled cluster CC3 energy : -109.1230636031355345
Iter. 7: Coupled cluster CC3 energy : -109.1244343342854393
Iter. 8: Coupled cluster CC3 energy : -109.1245786011077428
Iter. 9: Coupled cluster CC3 energy : -109.1246012439631698
Iter. 10: Coupled cluster CC3 energy : -109.1245897272357297
Iter. 11: Coupled cluster CC3 energy : -109.1246012784841213
Iter. 12: Coupled cluster CC3 energy : -109.1246059524975038
Iter. 13: Coupled cluster CC3 energy : -109.1246122040349178
Iter. 14: Coupled cluster CC3 energy : -109.1246152277141874
Iter. 15: Coupled cluster CC3 energy : -109.1246165147833835
Iter. 16: Coupled cluster CC3 energy : -109.1246169691597458
Iter. 17: Coupled cluster CC3 energy : -109.1246170323736209
Iter. 18: Coupled cluster CC3 energy : -109.1246169818147251
Iter. 19: Coupled cluster CC3 energy : -109.1246170060205287
Iter. 20: Coupled cluster CC3 energy : -109.1246170058831950
CC3 energy converged to within 0.10D-07 is -109.124617005883
Final 2-norm of the CC vector function: 2.10198203D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.0462072615
Total CC3 energy: -109.1246170059
+--------------------------------------------+
! 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= 0.385635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344316989 3.6580726101
2 0.2165825376 5.8935106442
3 0.2629975226 7.1565266325
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.990185306934237
@@ 1 2 -108.908034468267601
@@ 1 3 -108.861619483329093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6574 %
Double Excitation Contribution : 99.3426 %
||T1||/||T2|| : 0.0813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.051854 |
| 2 2 | 2 1 | 41 | | 0.017441 |
| 3 3 | 1 1 | 47 | | -0.051854 |
| 3 3 | 2 1 | 48 | | 0.017441 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402214 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.244085 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402215 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.224348 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.224348 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.664877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.016216
Printed all double excitations greater than 0.199342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution : 99.9761 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.010926 |
| 3 3 | 5 1 | 51 | | -0.010926 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283890 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567780 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283889 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283897 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567780 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.003090
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4327 %
Double Excitation Contribution : 98.5673 %
||T1||/||T2|| : 0.1206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.078601 |
| 2 2 | 2 1 | 41 | | -0.026162 |
| 3 3 | 1 1 | 47 | | -0.078604 |
| 3 3 | 2 1 | 48 | | 0.026165 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.221150 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.221151 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.559483 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.559484 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.205603 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.205606 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.241646 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.241647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.023939
Printed all double excitations greater than 0.198562
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= 0.262998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139115 3.785513
2 0.220872 6.010240
3 0.268381 7.303012
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= 0.268381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138932 3.780536
2 0.220692 6.005346
3 0.268160 7.297014
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= 0.268160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138940 3.780762
2 0.220700 6.005548
3 0.268169 7.297252
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.856447919062759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6864 %
Double Excitation Contribution : 99.3136 %
||T1||/||T2|| : 0.0831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.053319 |
| 2 2 | 2 1 | 41 | | 0.017733 |
| 3 3 | 1 1 | 47 | | -0.053319 |
| 3 3 | 2 1 | 48 | | 0.017733 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402695 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243653 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402695 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.223336 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.223336 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.016570
Printed all double excitations greater than 0.199312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0239 %
Double Excitation Contribution : 99.9761 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.010939 |
| 3 3 | 5 1 | 51 | | -0.010939 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283893 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567785 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283893 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283893 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567785 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003094
Printed all double excitations greater than 0.199976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6148 %
Double Excitation Contribution : 98.3852 %
||T1||/||T2|| : 0.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.083801 |
| 2 2 | 2 1 | 41 | | -0.027268 |
| 3 3 | 1 1 | 47 | | -0.083801 |
| 3 3 | 2 1 | 48 | | 0.027268 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.223732 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.223732 |
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | 0.566740 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.566740 |
| 6 6 1 1 | 1 1 3 3 | 17 17 | 10341 | -0.201407 |
| 7 7 1 1 | 1 1 3 3 | 17 17 | 11881 | 0.201407 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | -0.223193 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.223193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.025415
Printed all double excitations greater than 0.198379
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= 0.220700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140624 3.826570
2 0.222256 6.047891
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= 0.222256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140568 3.825040
2 0.222206 6.046521
Converged root to diff. 0.000050 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.902411424356913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6974 %
Double Excitation Contribution : 99.3026 %
||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 2 | 1 1 | 40 | | -0.053848 |
| 2 2 | 2 1 | 41 | | 0.017849 |
| 3 3 | 1 1 | 47 | | -0.053848 |
| 3 3 | 2 1 | 48 | | 0.017849 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.402853 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243501 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.402853 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.223002 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.223002 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.016703
Printed all double excitations greater than 0.199301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0240 %
Double Excitation Contribution : 99.9760 %
||T1||/||T2|| : 0.0155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 44 | | -0.010946 |
| 3 3 | 5 1 | 51 | | -0.010946 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.283895 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | 0.567787 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.283894 |
| 7 7 2 2 | 1 1 1 1 | 10 10 | 13323 | 0.283894 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | 0.567787 |
| 6 6 3 3 | 1 1 1 1 | 18 18 | 13439 | 0.283894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.003096
Printed all double excitations greater than 0.199976
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143353 3.900844
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143279 3.898816
Converged root to diff. 0.000075 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.981338144258856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7147 %
Double Excitation Contribution : 99.2853 %
||T1||/||T2|| : 0.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.054661 |
| 2 2 | 2 1 | 41 | | 0.018021 |
| 3 3 | 1 1 | 47 | | -0.054661 |
| 3 3 | 2 1 | 48 | | 0.018021 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 43 43 | 7564 | -0.403160 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | 7936 | -0.243254 |
| 7 7 3 3 | 1 1 1 1 | 51 51 | 7944 | -0.403160 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | 10505 | -0.222430 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | 12123 | -0.222430 |
| 6 7 3 2 | 1 1 1 1 | 18 10 | 13431 | -0.665199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.016908
Printed all double excitations greater than 0.199284
--------------------------
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= 0.505341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2457384281 6.6868827813
2 0.3191485644 8.6844742057
3 0.4837491681 13.1634844754
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.878878577815982
@@ 1 2 -108.805468441490632
@@ 1 3 -108.640867837745816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5412 %
Double Excitation Contribution (+/-): 0.2317 % / 97.2271 %
||T1||/||T2|| : 0.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.149730 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680724 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.031883
Printed all double excitations greater than 0.197442
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1135 %
Double Excitation Contribution (+/-): 57.1830 % / 38.7035 %
||T1||/||T2|| : 0.2071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.046294 |
| 3 3 | 1 1 | 47 | | -0.046294 |
| 5 5 | 1 2 | 68 | | 0.180027 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.319568 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.428267 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.319568 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.428267 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.591349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.040564
Printed all double excitations greater than 0.195843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3066 %
Double Excitation Contribution (+/-): 10.5892 % / 16.1042 %
||T1||/||T2|| : 1.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.812514 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.134770 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.123065 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.212990 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.134770 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.123065 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.212990 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | -0.249997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.171239
Printed all double excitations greater than 0.103331
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= 0.483749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135562 3.688832
2 0.246822 6.716360
3 0.320453 8.719962
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= 0.320453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142228 3.870234
2 0.254313 6.920220
3 0.329409 8.963663
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= 0.329409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141887 3.860937
2 0.253931 6.909807
3 0.328955 8.951319
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= 0.328955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141904 3.861412
2 0.253950 6.910331
3 0.328977 8.951920
Converged root to diff. -0.000022 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.795639991901524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1873 %
Double Excitation Contribution (+/-): 0.0600 % / 99.7527 %
||T1||/||T2|| : 0.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028257 |
| 2 2 | 5 1 | 44 | | 0.009160 |
| 3 3 | 1 1 | 47 | | 0.028257 |
| 3 3 | 5 1 | 51 | | -0.009160 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.008656
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4951 %
Double Excitation Contribution (+/-): 0.2013 % / 97.3037 %
||T1||/||T2|| : 0.1600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.148121 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680918 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.031592
Printed all double excitations greater than 0.197489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4466 %
Double Excitation Contribution (+/-): 57.1086 % / 38.4448 %
||T1||/||T2|| : 0.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.044533 |
| 3 3 | 1 1 | 47 | | -0.044534 |
| 5 5 | 1 2 | 68 | | 0.189045 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.318910 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.427367 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.318905 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.427363 |
| 7 6 3 2 | 1 1 1 1 | 51 43 | (+) 7936 | 0.591861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.042174
Printed all double excitations greater than 0.195503
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= 0.253950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144684 3.937059
2 0.257054 6.994808
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= 0.257054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144572 3.933997
2 0.256929 6.991401
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= 0.256929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144576 3.934121
2 0.256934 6.991537
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.867682744290860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1862 %
Double Excitation Contribution (+/-): 0.0598 % / 99.7540 %
||T1||/||T2|| : 0.0432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028154 |
| 2 2 | 5 1 | 44 | | 0.009167 |
| 3 3 | 1 1 | 47 | | 0.028154 |
| 3 3 | 5 1 | 51 | | -0.009167 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.008630
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4803 %
Double Excitation Contribution (+/-): 0.1924 % / 97.3272 %
||T1||/||T2|| : 0.1595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.147609 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | 0.680966 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | 0.680966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.031498
Printed all double excitations greater than 0.197504
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148448 4.039482
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148322 4.036034
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148326 4.036149
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.976291262454552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1852 %
Double Excitation Contribution (+/-): 0.0596 % / 99.7553 %
||T1||/||T2|| : 0.0431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.028051 |
| 2 2 | 5 1 | 44 | | 0.009186 |
| 3 3 | 1 1 | 47 | | 0.028051 |
| 3 3 | 5 1 | 51 | | -0.009186 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 18 10 | (-) 13431 | -0.966446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.008606
Printed all double excitations greater than 0.199815
*******************************************************************************
--------------------------
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= 0.395745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2348802748 6.3914174018
2 0.2765749590 7.5259874732
3 0.3242459238 8.8231804122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.889736731052395
@@ 2 2 -108.848042046846203
@@ 2 3 -108.800371082042190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8117 %
Double Excitation Contribution : 95.1883 %
||T1||/||T2|| : 0.2248
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 | | -0.074783 |
| 6 5 | 1 2 | 46 | | -0.200812 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731999 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.249306 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.546531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.043871
Printed all double excitations greater than 0.195129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.005397 |
| 1 2 | 8 1 | 29 | | 0.005818 |
| 2 1 | 5 3 | 19 | | 0.009431 |
| 4 3 | 1 1 | 35 | | 0.005397 |
| 4 3 | 2 1 | 36 | | 0.005818 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483240 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483240 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.483240 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.483240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.002944
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4204 %
Double Excitation Contribution : 99.5796 %
||T1||/||T2|| : 0.0650
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 | | -0.013152 |
| 2 1 | 1 3 | 15 | | 0.031024 |
| 2 1 | 2 3 | 16 | | -0.012991 |
| 6 5 | 1 2 | 46 | | 0.051524 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.434123 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.818894 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.217143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.012967
Printed all double excitations greater than 0.199579
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= 0.324246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238503 6.489992
2 0.280025 7.619875
3 0.327840 8.920980
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= 0.327840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238330 6.485283
2 0.279857 7.615307
3 0.327666 8.916238
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= 0.327666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238339 6.485536
2 0.279866 7.615530
3 0.327674 8.916468
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.796942826799395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9902 %
Double Excitation Contribution : 95.0098 %
||T1||/||T2|| : 0.2292
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 | | -0.076234 |
| 6 5 | 1 2 | 46 | | -0.204592 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731710 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.247974 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.044677
Printed all double excitations greater than 0.194946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.005375 |
| 1 2 | 8 1 | 29 | | 0.005860 |
| 2 1 | 5 3 | 19 | | 0.009428 |
| 4 3 | 1 1 | 35 | | 0.005375 |
| 4 3 | 2 1 | 36 | | 0.005860 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482667 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482667 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.482667 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.482667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.002946
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4436 %
Double Excitation Contribution : 99.5564 %
||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 | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.013676 |
| 2 1 | 1 3 | 15 | | 0.031370 |
| 6 5 | 1 2 | 46 | | 0.053354 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.431803 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.819245 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.218908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.013321
Printed all double excitations greater than 0.199556
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= 0.279866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240623 6.547686
2 0.282046 7.674871
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= 0.282046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240522 6.544948
2 0.281949 7.672210
Converged root to diff. 0.000098 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.842668465727670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1045 %
Double Excitation Contribution : 94.8955 %
||T1||/||T2|| : 0.2319
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 | | -0.077144 |
| 6 5 | 1 2 | 46 | | -0.206977 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731509 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.247173 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.545232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.045186
Printed all double excitations greater than 0.194829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.005369 |
| 1 2 | 8 1 | 29 | | 0.005885 |
| 2 1 | 5 3 | 19 | | 0.009429 |
| 4 3 | 1 1 | 35 | | 0.005369 |
| 4 3 | 2 1 | 36 | | 0.005885 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482316 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482316 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.482316 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.482316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.002949
Printed all double excitations greater than 0.199978
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242425 6.596729
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242341 6.594435
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.882275964244556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1972 %
Double Excitation Contribution : 94.8028 %
||T1||/||T2|| : 0.2341
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 | | -0.077885 |
| 6 5 | 1 2 | 46 | | -0.208883 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.731378 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.246515 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | -0.544760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.045595
Printed all double excitations greater than 0.194734
*******************************************************************************
--------------------------
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= 0.354818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788237861 4.8660427486
2 0.2530785912 6.8866187803
3 0.2716046398 7.3907382055
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.945793219813638
@@ 2 2 -108.871538414687379
@@ 2 3 -108.853012366131694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6015 %
Double Excitation Contribution (+/-): 1.6816 % / 96.7169 %
||T1||/||T2|| : 0.1276
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 | | 0.095527 |
| 2 1 | 2 3 | 16 | | -0.032109 |
| 6 5 | 1 2 | 46 | | -0.070624 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643963 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253560 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.025310
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6960 %
Double Excitation Contribution (+/-): 33.4796 % / 56.8244 %
||T1||/||T2|| : 0.3277
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 | | 0.302395 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.248202 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.567808 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.600746 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.338030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.062277
Printed all double excitations greater than 0.190057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1406 %
Double Excitation Contribution (+/-): 0.1260 % / 99.7334 %
||T1||/||T2|| : 0.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.020507 |
| 1 2 | 8 1 | 29 | | 0.009000 |
| 2 1 | 5 3 | 19 | | -0.018803 |
| 4 3 | 1 1 | 35 | | 0.020507 |
| 4 3 | 2 1 | 36 | | 0.009000 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488724 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488758 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.488729 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.488726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.007499
Printed all double excitations greater than 0.199859
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= 0.271605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182940 4.978051
2 0.257855 7.016589
3 0.275733 7.503070
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= 0.275733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182743 4.972686
2 0.257632 7.010527
3 0.275537 7.497733
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= 0.275537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182752 4.972941
2 0.257642 7.010788
3 0.275546 7.497988
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.849071011073420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5530 %
Double Excitation Contribution (+/-): 1.7084 % / 96.7386 %
||T1||/||T2|| : 0.1256
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 | | 0.097183 |
| 2 1 | 2 3 | 16 | | -0.032143 |
| 6 5 | 1 2 | 46 | | -0.064559 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643864 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253300 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.024924
Printed all double excitations greater than 0.198441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1661 %
Double Excitation Contribution (+/-): 33.2427 % / 56.5912 %
||T1||/||T2|| : 0.3364
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 | | 0.309589 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.249195 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.565855 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598631 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.336490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.063769
Printed all double excitations greater than 0.189561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1418 %
Double Excitation Contribution (+/-): 0.1257 % / 99.7325 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 24 | | 0.020638 |
| 1 2 | 8 1 | 29 | | 0.009018 |
| 2 1 | 5 3 | 19 | | -0.018817 |
| 4 3 | 1 1 | 35 | | 0.020638 |
| 4 3 | 2 1 | 36 | | 0.009018 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488506 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488505 |
| 7 7 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.488506 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.488506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.007531
Printed all double excitations greater than 0.199858
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= 0.257642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183597 4.995923
2 0.258615 7.037264
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= 0.258615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183551 4.994678
2 0.258568 7.035995
Converged root to diff. 0.000047 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.866048942861809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5465 %
Double Excitation Contribution (+/-): 1.7136 % / 96.7399 %
||T1||/||T2|| : 0.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.097560 |
| 2 1 | 2 3 | 16 | | -0.032162 |
| 6 5 | 1 2 | 46 | | -0.063442 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643835 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253281 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.646035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.024871
Printed all double excitations greater than 0.198448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2597 %
Double Excitation Contribution (+/-): 33.1954 % / 56.5449 %
||T1||/||T2|| : 0.3381
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 | | 0.310996 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.249318 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | -0.565462 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.598255 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.336246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.064062
Printed all double excitations greater than 0.189463
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186940 5.086896
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186791 5.082841
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186798 5.083019
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.937819486945543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5159 %
Double Excitation Contribution (+/-): 1.7347 % / 96.7494 %
||T1||/||T2|| : 0.1241
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 | | 0.098872 |
| 2 1 | 2 3 | 16 | | -0.032205 |
| 6 5 | 1 2 | 46 | | -0.058708 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.643780 |
| 2 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | 0.253067 |
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | 0.645340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.024624
Printed all double excitations greater than 0.198478
*******************************************************************************
--------------------------
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= 0.395745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2348802737 6.3914173713
2 0.2765749581 7.5259874480
3 0.3242459227 8.8231803824
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.889736732170221
@@ 3 2 -108.848042047773546
@@ 3 3 -108.800371083135161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8117 %
Double Excitation Contribution : 95.1883 %
||T1||/||T2|| : 0.2248
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 | | -0.074783 |
| 7 5 | 1 2 | 46 | | -0.200812 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.249306 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731999 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.546531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.043871
Printed all double excitations greater than 0.195129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.005397 |
| 1 3 | 8 1 | 32 | | 0.005818 |
| 3 1 | 5 3 | 19 | | -0.009431 |
| 4 2 | 1 1 | 22 | | -0.005397 |
| 4 2 | 2 1 | 23 | | -0.005818 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.483240 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.483240 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.483240 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.483240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.002944
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4204 %
Double Excitation Contribution : 99.5796 %
||T1||/||T2|| : 0.0650
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 | | -0.013152 |
| 3 1 | 1 3 | 15 | | 0.031024 |
| 3 1 | 2 3 | 16 | | -0.012991 |
| 7 5 | 1 2 | 46 | | 0.051524 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.434123 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.217143 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.818894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.012967
Printed all double excitations greater than 0.199579
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= 0.324246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238503 6.489992
2 0.280025 7.619875
3 0.327840 8.920980
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= 0.327840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238330 6.485283
2 0.279857 7.615307
3 0.327666 8.916238
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= 0.327666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238339 6.485536
2 0.279866 7.615530
3 0.327674 8.916468
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.796942826776743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9902 %
Double Excitation Contribution : 95.0098 %
||T1||/||T2|| : 0.2292
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 | | -0.076234 |
| 7 5 | 1 2 | 46 | | -0.204592 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.247974 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731710 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.044677
Printed all double excitations greater than 0.194946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.005375 |
| 1 3 | 8 1 | 32 | | 0.005860 |
| 3 1 | 5 3 | 19 | | -0.009428 |
| 4 2 | 1 1 | 22 | | -0.005375 |
| 4 2 | 2 1 | 23 | | -0.005860 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482667 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482667 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.482667 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.482667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.002946
Printed all double excitations greater than 0.199978
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4436 %
Double Excitation Contribution : 99.5564 %
||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 | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.013676 |
| 3 1 | 1 3 | 15 | | 0.031370 |
| 7 5 | 1 2 | 46 | | 0.053354 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.431803 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.218908 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.819245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.013321
Printed all double excitations greater than 0.199556
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= 0.279866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240623 6.547686
2 0.282046 7.674871
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= 0.282046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.240522 6.544948
2 0.281949 7.672210
Converged root to diff. 0.000098 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.842668465728195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1045 %
Double Excitation Contribution : 94.8955 %
||T1||/||T2|| : 0.2319
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 | | -0.077144 |
| 7 5 | 1 2 | 46 | | -0.206977 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.247173 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731509 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.545232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.045186
Printed all double excitations greater than 0.194829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0217 %
Double Excitation Contribution : 99.9783 %
||T1||/||T2|| : 0.0147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.005369 |
| 1 3 | 8 1 | 32 | | 0.005885 |
| 3 1 | 5 3 | 19 | | -0.009429 |
| 4 2 | 1 1 | 22 | | -0.005369 |
| 4 2 | 2 1 | 23 | | -0.005885 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.482316 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.482316 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.482316 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | 11402 | 0.482316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.002949
Printed all double excitations greater than 0.199978
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.240522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242425 6.596729
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242341 6.594435
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.882275964244556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1972 %
Double Excitation Contribution : 94.8028 %
||T1||/||T2|| : 0.2341
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 | | -0.077885 |
| 7 5 | 1 2 | 46 | | -0.208883 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | -0.246515 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | -0.731378 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | -0.544760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.045595
Printed all double excitations greater than 0.194734
*******************************************************************************
--------------------------
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= 0.354818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1788234255 4.8660329379
2 0.2530787250 6.8866224216
3 0.2831894936 7.7059781150
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.945793580349715
@@ 3 2 -108.871538280873651
@@ 3 3 -108.841427512265881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6015 %
Double Excitation Contribution (+/-): 1.6816 % / 96.7168 %
||T1||/||T2|| : 0.1276
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 | | -0.095523 |
| 3 1 | 2 3 | 16 | | 0.032109 |
| 7 5 | 1 2 | 46 | | 0.070627 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643968 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253564 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.025310
Printed all double excitations greater than 0.198392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.6961 %
Double Excitation Contribution (+/-): 33.4795 % / 56.8243 %
||T1||/||T2|| : 0.3277
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 | | -0.302395 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.600752 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.248196 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.567806 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.338024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.062277
Printed all double excitations greater than 0.190057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4589 %
Double Excitation Contribution (+/-): 2.9846 % / 96.5565 %
||T1||/||T2|| : 0.0679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.014015 |
| 3 1 | 1 3 | 15 | | -0.030358 |
| 7 5 | 1 2 | 46 | | -0.053990 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 1 14 1 3 | 42 42 | (-) 8127 | -0.240741 |
| 7 6 1 2 | 1 1 2 1 | 9 43 | (-) 8149 | 0.661226 |
| 4 5 5 2 | 2 7 2 1 | 30 31 | (-) 11410 | -0.611905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.013548
Printed all double excitations greater than 0.199541
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
3 2.85854556D-01 1.67058951D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18238711
2 0.25721651
3 0.28585456
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.670590D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
CC3 excitation energies with Omega= 0.283189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182388 4.963028
2 0.257217 6.999220
3 0.275179 7.488003
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= 0.275179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182770 4.973430
2 0.257658 7.011220
3 0.275563 7.498440
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= 0.275563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182752 4.972930
2 0.257635 7.010603
3 0.275544 7.497942
Converged root to diff. 0.000018 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.849072684642081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5550 %
Double Excitation Contribution (+/-): 1.7090 % / 96.7360 %
||T1||/||T2|| : 0.1257
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 | | -0.097223 |
| 3 1 | 2 3 | 16 | | 0.032153 |
| 7 5 | 1 2 | 46 | | 0.064645 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643880 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253342 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.024940
Printed all double excitations greater than 0.198439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1545 %
Double Excitation Contribution (+/-): 33.2521 % / 56.5935 %
||T1||/||T2|| : 0.3362
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 | | -0.309405 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.598714 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.249105 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.565936 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.336610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.063732
Printed all double excitations greater than 0.189574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1418 %
Double Excitation Contribution (+/-): 0.1257 % / 99.7325 %
||T1||/||T2|| : 0.0377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.020640 |
| 1 3 | 8 1 | 32 | | 0.009017 |
| 3 1 | 5 3 | 19 | | 0.018816 |
| 4 2 | 1 1 | 22 | | -0.020641 |
| 4 2 | 2 1 | 23 | | -0.009017 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.488520 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.488513 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.488521 |
| 6 5 3 2 | 5 7 1 1 | 22 31 | (-) 11402 | -0.488520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.007532
Printed all double excitations greater than 0.199858
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= 0.257635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183597 4.995928
2 0.258615 7.037262
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= 0.258615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183551 4.994674
2 0.258562 7.035838
Converged root to diff. 0.000052 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.866054705823046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5463 %
Double Excitation Contribution (+/-): 1.7136 % / 96.7401 %
||T1||/||T2|| : 0.1253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.097555 |
| 3 1 | 2 3 | 16 | | 0.032161 |
| 7 5 | 1 2 | 46 | | 0.063437 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643836 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253274 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.646035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.024870
Printed all double excitations greater than 0.198448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.2557 %
Double Excitation Contribution (+/-): 33.1965 % / 56.5479 %
||T1||/||T2|| : 0.3380
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 | | -0.310937 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | 0.598268 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.249315 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.565470 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | 0.336274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.064049
Printed all double excitations greater than 0.189467
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186940 5.086896
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186791 5.082841
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186798 5.083019
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.937819487078812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5159 %
Double Excitation Contribution (+/-): 1.7347 % / 96.7494 %
||T1||/||T2|| : 0.1241
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 | | -0.098872 |
| 3 1 | 2 3 | 16 | | 0.032205 |
| 7 5 | 1 2 | 46 | | 0.058708 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | 0.643780 |
| 3 5 5 1 | 5 11 2 2 | 53 25 | (-) 7203 | -0.253067 |
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.645340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.024624
Printed all double excitations greater than 0.198478
*******************************************************************************
--------------------------
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= 0.339494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2182473182 5.9388116296
2 0.2651036008 7.2138359381
3 0.2825676893 7.6890579576
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.906369687637834
@@ 4 2 -108.859513405035202
@@ 4 3 -108.842049316630238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009504 |
| 3 2 | 5 1 | 14 | | 0.009504 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002688
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8188 %
Double Excitation Contribution : 99.1812 %
||T1||/||T2|| : 0.0909
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 | | 0.059530 |
| 2 3 | 2 1 | 18 | | -0.019626 |
| 3 2 | 1 1 | 10 | | 0.059530 |
| 3 2 | 2 1 | 11 | | -0.019626 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.300824 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.241875 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.587856 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.241875 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.587856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.018098
Printed all double excitations greater than 0.199179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3632 %
Double Excitation Contribution : 99.6368 %
||T1||/||T2|| : 0.0604
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 | | 0.040272 |
| 2 3 | 2 1 | 18 | | -0.012184 |
| 3 2 | 1 1 | 10 | | 0.040272 |
| 3 2 | 2 1 | 11 | | -0.012184 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.629954 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.279482 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.629954 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.279482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.012054
Printed all double excitations greater than 0.199636
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= 0.282568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220216 5.992375
2 0.267568 7.280897
3 0.284780 7.749246
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= 0.284780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220141 5.990329
2 0.267477 7.278416
3 0.284695 7.746932
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.839922477110150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009511 |
| 3 2 | 5 1 | 14 | | 0.009511 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002690
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8650 %
Double Excitation Contribution : 99.1350 %
||T1||/||T2|| : 0.0934
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 | | 0.061300 |
| 2 3 | 2 1 | 18 | | -0.020003 |
| 3 2 | 1 1 | 10 | | 0.061300 |
| 3 2 | 2 1 | 11 | | -0.020003 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.298169 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.250347 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.584479 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.250347 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.584479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.018601
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3551 %
Double Excitation Contribution : 99.6449 %
||T1||/||T2|| : 0.0597
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 | | 0.039842 |
| 2 3 | 2 1 | 18 | | -0.011969 |
| 3 2 | 1 1 | 10 | | 0.039842 |
| 3 2 | 2 1 | 11 | | -0.011969 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.626601 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.288173 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.626601 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | -0.288173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.011918
Printed all double excitations greater than 0.199645
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= 0.267477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220723 6.006165
2 0.268192 7.297880
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= 0.268192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220699 6.005512
2 0.268163 7.297087
Converged root to diff. 0.000029 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.856453968966875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009510 |
| 3 2 | 5 1 | 14 | | 0.009510 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493677 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493677 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493677 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002690
Printed all double excitations greater than 0.199982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8790 %
Double Excitation Contribution : 99.1210 %
||T1||/||T2|| : 0.0942
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 | | 0.061826 |
| 2 3 | 2 1 | 18 | | -0.020119 |
| 3 2 | 1 1 | 10 | | 0.061826 |
| 3 2 | 2 1 | 11 | | -0.020119 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.297371 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.253032 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | 0.583394 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.253032 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.583394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.018751
Printed all double excitations greater than 0.199119
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222256 6.047888
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222205 6.046516
Converged root to diff. 0.000050 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.902411617465205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0181 %
Double Excitation Contribution : 99.9819 %
||T1||/||T2|| : 0.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 21 | | -0.009517 |
| 3 2 | 5 1 | 14 | | 0.009517 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | 0.493678 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.493678 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | -0.493678 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.493678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.002692
Printed all double excitations greater than 0.199982
*******************************************************************************
--------------------------
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= 0.352632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1409898643 3.8365293677
2 0.1941421257 5.2828759733
3 0.3028893845 8.2420394156
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.983627141564995
@@ 4 2 -108.930474880200023
@@ 4 3 -108.821727621351513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1878 %
Double Excitation Contribution (+/-): 0.0600 % / 99.7522 %
||T1||/||T2|| : 0.0434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.028301 |
| 2 3 | 5 1 | 21 | | 0.009156 |
| 3 2 | 1 1 | 10 | | 0.028301 |
| 3 2 | 5 1 | 14 | | 0.009156 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.478799 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487542 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.478799 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.008667
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5157 %
Double Excitation Contribution (+/-): 0.2008 % / 99.2835 %
||T1||/||T2|| : 0.0720
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 | | 0.049575 |
| 3 2 | 1 1 | 10 | | -0.049575 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.457972 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.502981 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.457972 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.502981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.014362
Printed all double excitations greater than 0.199484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7280 %
Double Excitation Contribution (+/-): 11.8352 % / 86.4368 %
||T1||/||T2|| : 0.1326
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 | | -0.086265 |
| 2 3 | 2 1 | 18 | | 0.031174 |
| 3 2 | 1 1 | 10 | | 0.086265 |
| 3 2 | 2 1 | 11 | | -0.031174 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.362494 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.422899 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.232272 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.205887 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.353509 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.422899 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.353508 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.232271 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.205887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.026291
Printed all double excitations greater than 0.198264
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= 0.302889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142891 3.888264
2 0.196357 5.343151
3 0.305090 8.301909
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= 0.305090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142808 3.886006
2 0.196262 5.340569
3 0.304995 8.299331
Converged root to diff. 0.000095 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.819622193003440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1870 %
Double Excitation Contribution (+/-): 0.0600 % / 99.7530 %
||T1||/||T2|| : 0.0433
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 | | 0.028229 |
| 2 3 | 5 1 | 21 | | 0.009166 |
| 3 2 | 1 1 | 10 | | 0.028229 |
| 3 2 | 5 1 | 14 | | 0.009166 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.478859 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487502 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.478859 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.008649
Printed all double excitations greater than 0.199813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5149 %
Double Excitation Contribution (+/-): 0.1970 % / 99.2881 %
||T1||/||T2|| : 0.0719
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 | | 0.049532 |
| 3 2 | 1 1 | 10 | | -0.049532 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.458908 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.502330 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.458908 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.502330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.014352
Printed all double excitations greater than 0.199484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8033 %
Double Excitation Contribution (+/-): 11.8232 % / 86.3734 %
||T1||/||T2|| : 0.1355
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 | | -0.088284 |
| 2 3 | 2 1 | 18 | | 0.031513 |
| 3 2 | 1 1 | 10 | | 0.088284 |
| 3 2 | 2 1 | 11 | | -0.031513 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.359180 |
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.422316 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (+) 8968 | -0.232112 |
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.206197 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.355371 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | 0.422316 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.355371 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (+) 9640 | 0.232112 |
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | -0.206197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.026858
Printed all double excitations greater than 0.198188
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= 0.196262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146711 3.992198
2 0.200779 5.463469
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= 0.200779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146554 3.987942
2 0.200601 5.458618
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= 0.200601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146560 3.988110
2 0.200608 5.458810
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.924009441735635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1857 %
Double Excitation Contribution (+/-): 0.0597 % / 99.7547 %
||T1||/||T2|| : 0.0431
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 | | 0.028103 |
| 2 3 | 5 1 | 21 | | 0.009180 |
| 3 2 | 1 1 | 10 | | 0.028103 |
| 3 2 | 5 1 | 14 | | 0.009180 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.479187 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487240 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.479187 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.008618
Printed all double excitations greater than 0.199814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5139 %
Double Excitation Contribution (+/-): 0.1892 % / 99.2969 %
||T1||/||T2|| : 0.0719
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 | | 0.049470 |
| 3 2 | 1 1 | 10 | | -0.049470 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.460850 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | -0.500964 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.460850 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.500964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.014337
Printed all double excitations greater than 0.199485
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148384 4.037742
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148324 4.036090
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.976293435321850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1852 %
Double Excitation Contribution (+/-): 0.0596 % / 99.7552 %
||T1||/||T2|| : 0.0431
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 | | 0.028051 |
| 2 3 | 5 1 | 21 | | 0.009186 |
| 3 2 | 1 1 | 10 | | 0.028051 |
| 3 2 | 5 1 | 14 | | 0.009186 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.479265 |
| 6 5 3 1 | 7 12 1 2 | 24 26 | (-) 8982 | 0.487178 |
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.479265 |
| 6 6 3 2 | 5 6 1 1 | 22 48 | (-) 9662 | 0.487178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.008606
Printed all double excitations greater than 0.199815
*******************************************************************************
--------------------------
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= 0.551771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0752114842 -2.0466085930
2 0.0668767964 1.8198102009
3 0.3101268493 8.4389808509
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.199828490063041
@@ 5 2 -109.057740209507116
@@ 5 3 -108.814490156556289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -2.0466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3012 %
Double Excitation Contribution : 3.6988 %
||T1||/||T2|| : 5.1026
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 | | -0.685794 |
| 7 3 | 1 1 | 51 | | -0.685794 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.053631 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | 0.047615 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.053631 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | 0.047615 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.056645 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.056645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.8198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8335 %
Double Excitation Contribution : 3.1665 %
||T1||/||T2|| : 5.5299
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 | | -0.695143 |
| 7 3 | 1 1 | 51 | | 0.695143 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074490 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3829 %
Double Excitation Contribution : 6.6171 %
||T1||/||T2|| : 3.7566
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 | | 0.946429 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.065658 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.105229 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.062993 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.062993 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.061914 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.061914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.193270
Printed all double excitations greater than 0.051447
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= 0.310127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065517 1.782801
2 0.107722 2.931263
3 0.346089 9.417557
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= 0.346089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.050975 1.387102
2 0.103027 2.803514
3 0.341133 9.282698
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= 0.341133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053077 1.444287
2 0.103697 2.821729
3 0.341823 9.301465
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= 0.341823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052787 1.436410
2 0.103604 2.819216
3 0.341729 9.298924
Converged root to diff. 0.000093 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.782887832504940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6885 %
Double Excitation Contribution : 3.3115 %
||T1||/||T2|| : 5.4035
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 | | 0.233226 |
| 6 2 | 1 1 | 43 | | -0.668603 |
| 7 3 | 1 1 | 51 | | -0.668603 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 5 3 1 1 | 5 42 | 3449 | 0.036781 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | 4090 | 0.036781 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061071 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196661
Printed all double excitations greater than 0.036395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6324 %
Double Excitation Contribution : 3.3676 %
||T1||/||T2|| : 5.3567
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 | | -0.694082 |
| 7 3 | 1 1 | 51 | | 0.694082 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074724 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8244 %
Double Excitation Contribution : 7.1756 %
||T1||/||T2|| : 3.5967
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 | | 0.923717 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 2 2 2 | 26 15 | 1202 | 0.060272 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.113952 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | 3442 | -0.064594 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | 4097 | -0.064594 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | 8122 | 0.069907 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | 11196 | 0.069907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053575
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= 0.103604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125188 3.406529
2 0.129100 3.512978
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= 0.129100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119502 3.251811
2 0.126873 3.452393
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= 0.126873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120013 3.265725
2 0.127069 3.457715
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= 0.127069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119974 3.264661
2 0.127052 3.457257
Converged root to diff. 0.000017 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.997565135295616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6261 %
Double Excitation Contribution : 3.3739 %
||T1||/||T2|| : 5.3516
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 | | 0.365989 |
| 6 2 | 1 1 | 43 | | -0.637995 |
| 7 3 | 1 1 | 51 | | -0.637995 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.037976 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061640 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4002 %
Double Excitation Contribution : 3.5998 %
||T1||/||T2|| : 5.1749
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 | | -0.692953 |
| 7 3 | 1 1 | 51 | | 0.692953 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.074471 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | 0.074471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037946
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121580 3.308347
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121580
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121218 3.298508
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121289 3.300446
Converged root to diff. -0.000071 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.003327831695344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6214 %
Double Excitation Contribution : 3.3786 %
||T1||/||T2|| : 5.3477
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 | | 0.368797 |
| 6 2 | 1 1 | 43 | | -0.637178 |
| 7 3 | 1 1 | 51 | | -0.637178 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.038263 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | 7274 | -0.061619 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | 10189 | -0.061619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196592
Printed all double excitations greater than 0.036762
*******************************************************************************
--------------------------
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= 0.207015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0104736578 0.2850027277
2 0.0630226848 1.7149344909
3 0.1931653671 5.2562970192
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.114143348038283
@@ 5 2 -109.061594321052738
@@ 5 3 -108.931451638821557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1424 % / 0.4865 %
||T1||/||T2|| : 12.5701
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 | | 0.692250 |
| 7 3 | 1 1 | 51 | | 0.692250 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004206 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005473 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009769 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005886 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005283 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009769 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005886 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005283 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004206 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005473 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009830 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006491 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003801 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003271 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006511 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004087 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010918 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005383 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004360 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003788 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006491 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004087 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003788 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005383 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004360 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004555 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009830 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009274 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004296 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003737 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003626 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010918 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003801 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003271 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006511 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004411 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004411 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003658 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003602 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012750 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007491 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004336 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012750 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004336 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003771 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006357 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003576 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003564 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003643 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009060 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003774 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003771 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007732 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006029 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005126 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004545 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013615 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003346 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013154 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004893 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008277 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004545 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004931 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013154 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012750 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004336 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003658 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003602 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012750 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007491 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004336 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006357 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003576 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003564 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003643 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009060 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003771 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003774 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003771 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013154 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007732 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006029 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005126 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008277 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013154 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004893 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004545 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004545 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013615 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003346 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004931 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009274 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004296 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003737 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004555 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4177 %
Double Excitation Contribution (+/-): 0.0956 % / 0.4867 %
||T1||/||T2|| : 13.0663
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 | | 0.701687 |
| 7 3 | 1 1 | 51 | | -0.701687 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003864 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003478 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008621 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004842 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005742 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008621 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004842 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005742 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003864 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003478 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006349 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005064 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005992 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012679 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005075 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003883 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003138 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005345 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003978 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003576 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008789 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004221 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005301 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003361 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004907 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005248 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004213 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005992 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003978 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003361 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003576 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004221 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005301 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005248 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.006029 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006349 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012679 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005075 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004907 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004213 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005064 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008789 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003883 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003138 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005345 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003912 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003912 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003580 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003351 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012471 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007318 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004302 |
| 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003073 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004825 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003654 |
| 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003156 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003947 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003820 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007709 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003536 |
| 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003078 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003434 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004875 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003244 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003262 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004082 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004506 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003772 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007367 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012211 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003064 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012798 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004806 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003439 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004162 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.004000 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004722 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003580 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003351 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012471 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007318 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004302 |
| 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003073 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004825 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003654 |
| 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003156 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003947 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003820 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007709 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003536 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003439 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004162 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.004000 |
| 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003078 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003434 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004875 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003772 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003244 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003262 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004082 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012798 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004806 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004506 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.007367 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012211 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003064 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004722 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006004 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006459 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008609 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004899 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005884 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007159 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003665 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006004 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006459 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.006029 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008609 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003665 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004899 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005884 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.003052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1243 %
Double Excitation Contribution (+/-): 0.1219 % / 0.7539 %
||T1||/||T2|| : 10.6391
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 | | 0.964991 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.023297 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.023297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018716
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= 0.193165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010463 0.284722
2 0.063894 1.738645
3 0.193590 5.267865
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= 0.193590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010464 0.284746
2 0.063868 1.737949
3 0.193578 5.267519
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.931039248132308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3715 %
Double Excitation Contribution (+/-): 0.1422 % / 0.4863 %
||T1||/||T2|| : 12.5738
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 | | 0.692159 |
| 7 3 | 1 1 | 51 | | 0.692159 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004210 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005478 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009787 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005900 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005280 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009787 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005900 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005280 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004210 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005478 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009821 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006471 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003797 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003270 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006515 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004086 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010909 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005380 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004352 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003788 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006471 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004086 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003788 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005380 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004352 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004549 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009821 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009259 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004291 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003735 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003624 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010909 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003797 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003270 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006515 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004413 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004413 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003653 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003600 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012745 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007490 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004335 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012745 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004335 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003774 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006362 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003575 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003563 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003640 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009063 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003771 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003774 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007717 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.006020 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005125 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004544 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013621 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003346 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013150 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004892 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008273 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004544 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004931 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013150 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012745 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004335 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003653 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003600 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012745 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007490 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004335 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006362 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003575 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003563 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003640 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009063 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003774 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003771 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003774 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013150 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007717 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.006020 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005125 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008273 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013150 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004892 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004544 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004544 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013621 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003346 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004931 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009259 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004291 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003735 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004549 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.7379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4172 %
Double Excitation Contribution (+/-): 0.0953 % / 0.4875 %
||T1||/||T2|| : 13.0611
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 | | 0.701668 |
| 7 3 | 1 1 | 51 | | -0.701668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003871 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003476 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008661 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004858 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005748 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008661 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004858 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005748 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003871 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003476 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.006524 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005138 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005945 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012681 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005073 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003882 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003139 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005347 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003978 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003558 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008774 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004219 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005300 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003361 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004906 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005245 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004211 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005945 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003978 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003361 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003558 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004219 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005300 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005245 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005992 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.006524 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012681 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005073 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004906 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004211 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005138 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008774 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003882 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003139 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005347 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003916 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003916 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003581 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003352 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012472 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007319 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004302 |
| 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003074 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004827 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003651 |
| 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003152 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003948 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003820 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007712 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003541 |
| 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003079 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003449 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004884 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003245 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003263 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004083 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004506 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003777 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.007314 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012206 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003063 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012799 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004808 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003440 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004163 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003999 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004723 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003581 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003352 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012472 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007319 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004302 |
| 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003074 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004827 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003651 |
| 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003152 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003948 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003820 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007712 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003541 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003440 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004163 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003999 |
| 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003079 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003449 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004884 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003777 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003245 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003263 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004083 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012799 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004808 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004506 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.007314 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012206 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003063 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004723 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006005 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006460 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008607 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004898 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005885 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007161 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003662 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006005 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006460 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005992 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008607 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003662 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004898 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005885 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1239 %
Double Excitation Contribution (+/-): 0.1218 % / 0.7543 %
||T1||/||T2|| : 10.6369
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 | | 0.964897 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.023332 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.023332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018720
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= 0.063868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010386 0.282631
2 0.071052 1.933429
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= 0.071052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010382 0.282519
2 0.070702 1.923904
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= 0.070702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010382 0.282509
2 0.070719 1.924369
Converged root to diff. -0.000017 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.053897753404343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3749 %
Double Excitation Contribution (+/-): 0.1406 % / 0.4845 %
||T1||/||T2|| : 12.6082
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 | | 0.691371 |
| 7 3 | 1 1 | 51 | | 0.691371 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004255 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005519 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009939 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.005976 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005266 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009939 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.005976 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005266 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004255 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005519 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009799 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006244 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003772 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003271 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006549 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004078 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010884 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005366 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004285 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003797 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006244 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004078 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003797 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005366 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004285 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004518 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009799 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009140 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004260 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003721 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003615 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010884 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003772 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003271 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006549 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004442 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004442 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003621 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003575 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012702 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007466 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004327 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012702 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004327 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003798 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006410 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003556 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003532 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003618 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009088 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003754 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003798 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007587 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005958 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005111 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004536 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013505 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003320 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013108 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004882 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008244 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004536 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004923 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013108 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012702 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004327 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003621 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003575 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012702 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007466 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004327 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006410 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003556 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003532 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003618 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009088 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003798 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003754 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003798 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013108 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007587 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005958 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005111 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008244 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013108 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004882 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004536 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004536 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013505 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003320 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004923 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009140 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004260 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003721 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004518 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.9244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4130 %
Double Excitation Contribution (+/-): 0.0931 % / 0.4939 %
||T1||/||T2|| : 13.0139
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 | | 0.701508 |
| 7 3 | 1 1 | 51 | | -0.701508 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | 0.003939 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | 0.003456 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.008968 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.004981 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005799 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.008968 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | 0.004981 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | 0.005799 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.003939 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.003456 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.007875 |
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | 0.005703 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.005493 |
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | 0.012719 |
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | 0.005059 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003879 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003144 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.005357 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.003976 |
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003413 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.008677 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.004203 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.005290 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003359 |
| 1 2 5 2 | 13 4 2 1 | 84 43 | (-) 3612 | 0.004896 |
| 1 2 5 2 | 9 5 2 1 | 80 44 | (-) 3692 | 0.005238 |
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | 0.004197 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | -0.005493 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | 0.003976 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | -0.003359 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | 0.003413 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | 0.004203 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | -0.005290 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (-) 4333 | -0.005238 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | 0.005678 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.007875 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | -0.012719 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | -0.005059 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (-) 4253 | -0.004896 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | -0.004197 |
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.005703 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | -0.008677 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.003879 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | -0.003144 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | -0.005357 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003943 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.003943 |
| 1 5 5 5 | 9 6 1 2 | 67 73 | (-) 6115 | -0.003079 |
| 1 5 5 5 | 3 6 2 2 | 74 73 | (-) 6122 | 0.003079 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003588 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003354 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012470 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007327 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004305 |
| 6 2 1 1 | 8 3 2 3 | 16 17 | (-) 7700 | -0.003081 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.004833 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003620 |
| 5 2 2 1 | 4 3 1 2 | 28 10 | (-) 7327 | -0.003118 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003957 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (-) 7661 | -0.003822 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.007730 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003572 |
| 6 1 1 2 | 8 3 2 1 | 16 24 | (-) 8085 | 0.003077 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.003549 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.004951 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.003243 |
| 6 1 1 2 | 1 6 3 1 | 17 27 | (-) 8251 | -0.003266 |
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | -0.004085 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004509 |
| 2 1 5 2 | 1 3 1 1 | 42 24 | (-) 8111 | -0.003824 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.006854 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.012248 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003071 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.012791 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004818 |
| 2 4 5 3 | 2 3 2 1 | 50 37 | (-) 8834 | -0.003446 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | 0.004167 |
| 6 6 1 5 | 4 1 1 1 | 4 38 | (-) 8843 | -0.003987 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004735 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | 0.003588 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | -0.003354 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | 0.012470 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | 0.007327 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | -0.004305 |
| 7 3 1 1 | 8 3 2 3 | 16 17 | (-) 10615 | 0.003081 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | -0.004833 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | -0.003620 |
| 5 3 3 1 | 1 3 1 2 | 28 10 | (-) 10242 | 0.003118 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | 0.003957 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (-) 10576 | 0.003822 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | 0.007730 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.003572 |
| 7 4 1 2 | 7 3 3 1 | 23 24 | (-) 11007 | 0.003446 |
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | 0.004167 |
| 5 4 3 2 | 8 3 1 1 | 35 24 | (-) 11019 | 0.003987 |
| 7 1 1 3 | 2 3 2 1 | 10 27 | (-) 11159 | -0.003077 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.003549 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | -0.004951 |
| 7 1 1 3 | 7 3 3 1 | 23 27 | (-) 11172 | 0.003824 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | -0.003243 |
| 7 1 1 3 | 3 6 2 1 | 11 30 | (-) 11325 | -0.003266 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | -0.004085 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | -0.012791 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | 0.004818 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | -0.004509 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | -0.006854 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | 0.012248 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | -0.003071 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | 0.004735 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | 0.006012 |
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | 0.006467 |
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | -0.008590 |
| 8 3 1 2 | 3 1 1 1 | 3 10 | (-) 12916 | 0.004887 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | 0.005888 |
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | 0.007164 |
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | 0.003640 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.006012 |
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | -0.006467 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.005678 |
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | 0.008590 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | -0.003640 |
| 7 2 2 3 | 2 1 1 1 | 11 17 | (-) 13141 | -0.004887 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | -0.005888 |
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | -0.007164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003065
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.010382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.010379 0.282436
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.114237666279664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3767 %
Double Excitation Contribution (+/-): 0.1398 % / 0.4835 %
||T1||/||T2|| : 12.6264
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 | | 0.691056 |
| 7 3 | 1 1 | 51 | | 0.691056 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 1181 | -0.004274 |
| 5 1 1 1 | 6 2 1 2 | 6 15 | (-) 1182 | -0.005529 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.009996 |
| 5 1 1 1 | 13 2 3 3 | 41 28 | (-) 2309 | -0.006006 |
| 5 1 1 1 | 9 3 3 3 | 37 29 | (-) 2389 | -0.005261 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.009996 |
| 6 1 2 1 | 6 2 1 3 | 48 28 | (-) 2316 | -0.006006 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (-) 2396 | -0.005261 |
| 1 1 5 1 | 11 1 2 2 | 82 14 | (-) 1174 | -0.004274 |
| 1 1 5 1 | 12 1 2 2 | 83 14 | (-) 1175 | -0.005529 |
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009780 |
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.006144 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.003763 |
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003270 |
| 5 2 1 2 | 6 5 2 1 | 20 44 | (-) 3632 | 0.006560 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.004075 |
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.010865 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.005354 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004259 |
| 1 2 5 2 | 8 4 1 1 | 66 43 | (+) 3594 | 0.003799 |
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.006144 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.004075 |
| 5 3 1 3 | 14 5 3 1 | 42 51 | (+) 4242 | 0.003799 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.005354 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004259 |
| 6 3 2 3 | 7 6 1 1 | 49 52 | (+) 4333 | -0.004502 |
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009780 |
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.009084 |
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004244 |
| 7 3 3 3 | 3 5 1 1 | 53 51 | (+) 4253 | -0.003714 |
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.003609 |
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.010865 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.003763 |
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003270 |
| 1 3 5 3 | 9 5 2 1 | 80 51 | (-) 4280 | 0.006560 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.004454 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.004454 |
| 6 2 1 1 | 6 2 1 2 | 6 9 | (-) 7250 | -0.003608 |
| 6 2 1 1 | 7 2 1 2 | 7 9 | (-) 7251 | 0.003564 |
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.012683 |
| 6 2 1 1 | 1 2 2 2 | 9 9 | (-) 7253 | -0.007456 |
| 6 2 1 1 | 6 2 2 2 | 14 9 | (-) 7258 | -0.004323 |
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.012683 |
| 6 2 1 1 | 5 2 3 2 | 21 9 | (-) 7265 | -0.004323 |
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.003806 |
| 6 2 1 1 | 2 5 2 3 | 10 19 | (-) 7804 | 0.006425 |
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.003547 |
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003521 |
| 5 2 2 1 | 8 2 1 3 | 32 16 | (+) 7661 | -0.003610 |
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.009094 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | -0.003746 |
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.003806 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | -0.007529 |
| 6 1 1 2 | 7 3 3 1 | 23 24 | (+) 8092 | 0.005932 |
| 6 1 1 2 | 4 4 3 1 | 20 25 | (+) 8144 | 0.005100 |
| 5 1 2 2 | 13 11 1 1 | 37 32 | (-) 8546 | -0.004533 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.013449 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.003308 |
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.013090 |
| 2 1 5 2 | 2 8 1 1 | 43 29 | (-) 8387 | -0.004877 |
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.008230 |
| 6 6 1 5 | 5 3 3 1 | 21 40 | (-) 8970 | 0.004533 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.004919 |
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.013090 |
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.012683 |
| 7 3 1 1 | 8 2 1 2 | 8 9 | (-) 10167 | -0.004323 |
| 7 3 1 1 | 1 2 2 2 | 9 9 | (-) 10168 | -0.003608 |
| 7 3 1 1 | 2 2 2 2 | 10 9 | (-) 10169 | 0.003564 |
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.012683 |
| 7 3 1 1 | 4 2 2 2 | 12 9 | (-) 10171 | -0.007456 |
| 7 3 1 1 | 1 2 3 2 | 17 9 | (-) 10176 | 0.004323 |
| 7 3 1 1 | 2 5 2 3 | 10 19 | (-) 10719 | 0.006425 |
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.003547 |
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003521 |
| 5 3 3 1 | 5 2 1 3 | 32 16 | (+) 10576 | -0.003610 |
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.009094 |
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.003806 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | -0.003746 |
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.003806 |
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.013090 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | -0.007529 |
| 7 1 1 3 | 1 3 3 1 | 17 27 | (+) 11166 | 0.005932 |
| 7 1 1 3 | 6 4 2 1 | 14 28 | (+) 11218 | 0.005100 |
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.008230 |
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.013090 |
| 5 1 3 3 | 10 8 1 1 | 37 32 | (-) 11461 | -0.004877 |
| 5 1 3 3 | 4 11 1 1 | 31 35 | (-) 11620 | 0.004533 |
| 3 1 5 3 | 1 2 2 1 | 49 26 | (-) 11143 | 0.004533 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.013449 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.003308 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.004919 |
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.009084 |
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004244 |
| 8 2 1 3 | 1 3 2 1 | 4 19 | (+) 13196 | 0.003714 |
| 8 2 1 3 | 1 4 1 1 | 1 20 | (+) 13224 | 0.004502 |
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.003609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.003158
*******************************************************************************
--------------------------
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= 0.523458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1070516707 2.9130241430
2 0.2042191163 5.5570848359
3 0.4559221452 12.4062726619
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.017565335136027
@@ 6 2 -108.920397889612090
@@ 6 3 -108.668694860720493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5404 %
Double Excitation Contribution : 3.4596 %
||T1||/||T2|| : 5.2826
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 | | 0.978305 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058936 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058531 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4976 %
Double Excitation Contribution : 3.5024 %
||T1||/||T2|| : 5.2490
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 | | 0.974986 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056657 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051009 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.049005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7190 %
Double Excitation Contribution : 65.2810 %
||T1||/||T2|| : 0.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.573001 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.603083 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.252542 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.183360 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.368895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.117846
Printed all double excitations greater than 0.161593
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= 0.455922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115540 3.144010
2 0.211813 5.763723
3 0.460256 12.524210
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= 0.460256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115042 3.130463
2 0.211360 5.751399
3 0.459993 12.517048
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= 0.459993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115071 3.131244
2 0.211386 5.752110
3 0.460013 12.517590
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.664604032319247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3779 %
Double Excitation Contribution : 3.6221 %
||T1||/||T2|| : 5.1583
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 | | 0.977451 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.060376 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.064191 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.043002 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.038542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4541 %
Double Excitation Contribution : 3.5459 %
||T1||/||T2|| : 5.2155
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 | | 0.974649 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056349 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.051649 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.048584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7086 %
Double Excitation Contribution : 64.2914 %
||T1||/||T2|| : 0.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 9 | | -0.580851 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.598008 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | -0.247700 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | -0.181639 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | -0.368699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.119513
Printed all double excitations greater than 0.160364
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= 0.211386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136647 3.718351
2 0.231766 6.306664
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= 0.231766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135282 3.681206
2 0.230431 6.270358
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= 0.230431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135369 3.683568
2 0.230516 6.272663
Converged root to diff. -0.000085 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.894100872503927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9072 %
Double Excitation Contribution : 4.0928 %
||T1||/||T2|| : 4.8408
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 | | 0.974872 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063793 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.078102 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.041660 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.043149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
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 | | 0.973602 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055304 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.052858 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | 5168 | 0.047256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141303 3.845063
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140961 3.835739
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140980 3.836254
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.983637244302145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7636 %
Double Excitation Contribution : 4.2364 %
||T1||/||T2|| : 4.7545
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 | | 0.974047 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064669 |
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.081853 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | 11449 | 0.044484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041165
*******************************************************************************
--------------------------
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= 0.541348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753487044 2.0503425460
2 0.1722606484 4.6874506867
3 0.4797056244 13.0534540527
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.049268301452770
@@ 6 2 -108.952356357526924
@@ 6 3 -108.644911381504130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0938 %
Double Excitation Contribution (+/-): 0.1777 % / 0.7285 %
||T1||/||T2|| : 10.4572
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 | | 0.983000 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026058 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.021375 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.019742 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.1185 % / 0.7739 %
||T1||/||T2|| : 10.5381
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 | | 0.978704 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029476 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.028057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4482 %
Double Excitation Contribution (+/-): 8.0197 % / 75.5321 %
||T1||/||T2|| : 0.4437
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 | | 0.144177 |
| 6 1 | 1 2 | 9 | | -0.360935 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.640955 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.218018 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.503434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.081113
Printed all double excitations greater than 0.182813
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= 0.479706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081713 2.223535
2 0.177904 4.841024
3 0.485076 13.199588
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= 0.485076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081204 2.209670
2 0.177452 4.828710
3 0.484636 13.187629
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= 0.484636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081244 2.210775
2 0.177488 4.829693
3 0.484679 13.188782
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.639938166126456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.1731 % / 0.7443 %
||T1||/||T2|| : 10.3925
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 | | 0.982694 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025659 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.022726 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.020666 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.1169 % / 0.7776 %
||T1||/||T2|| : 10.5255
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 | | 0.978492 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029315 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.027927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5735 %
Double Excitation Contribution (+/-): 7.4194 % / 73.0070 %
||T1||/||T2|| : 0.4933
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 | | 0.145538 |
| 6 1 | 1 2 | 9 | | -0.403146 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.622205 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | 0.209040 |
| 7 1 2 3 | 8 7 1 1 | 17 31 | (-) 11449 | 0.507071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.088484
Printed all double excitations greater than 0.179362
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= 0.177488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102012 2.775887
2 0.196935 5.358862
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= 0.196935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101052 2.749755
2 0.196005 5.333573
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= 0.196005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101097 2.751000
2 0.196049 5.334758
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.928568263232222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1579 % / 0.8047 %
||T1||/||T2|| : 10.1432
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 | | 0.981527 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024131 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.026972 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.023612 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1117 % / 0.7907 %
||T1||/||T2|| : 10.4791
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 | | 0.977690 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028559 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | 0.027288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105458 2.869646
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105275 2.864680
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105283 2.864889
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.019334287205169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.1547 % / 0.8176 %
||T1||/||T2|| : 10.0920
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 | | 0.981246 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023775 |
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.027747 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024183 |
| 6 1 1 1 | 1 1 1 2 | 1 14 | (-) 5168 | -0.020261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
*******************************************************************************
--------------------------
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= 0.523458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1070516707 2.9130241430
2 0.2042191163 5.5570848359
3 0.4559221452 12.4062726619
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.017565335136027
@@ 7 2 -108.920397889612090
@@ 7 3 -108.668694860720493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5404 %
Double Excitation Contribution : 3.4596 %
||T1||/||T2|| : 5.2826
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 | | 0.978305 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058936 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058531 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.196510
Printed all double excitations greater than 0.037200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4976 %
Double Excitation Contribution : 3.5024 %
||T1||/||T2|| : 5.2490
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 | | 0.974986 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056657 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051009 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.049005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196466
Printed all double excitations greater than 0.037429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7190 %
Double Excitation Contribution : 65.2810 %
||T1||/||T2|| : 0.7293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.573001 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.252542 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.603083 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.183360 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.368895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.117846
Printed all double excitations greater than 0.161593
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= 0.455922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115540 3.144010
2 0.211813 5.763723
3 0.460256 12.524210
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= 0.460256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115042 3.130463
2 0.211360 5.751399
3 0.459993 12.517048
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= 0.459993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.115071 3.131244
2 0.211386 5.752110
3 0.460013 12.517590
Converged root to diff. -0.000020 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.664604032319247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3779 %
Double Excitation Contribution : 3.6221 %
||T1||/||T2|| : 5.1583
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 | | 0.977451 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.060376 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.064191 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.043002 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.038542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196344
Printed all double excitations greater than 0.038064
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4541 %
Double Excitation Contribution : 3.5459 %
||T1||/||T2|| : 5.2155
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 | | 0.974649 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.056349 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.051649 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.048584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7086 %
Double Excitation Contribution : 64.2914 %
||T1||/||T2|| : 0.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 9 | | -0.580851 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | -0.247700 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.598008 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | -0.181639 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | -0.368699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.119513
Printed all double excitations greater than 0.160364
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= 0.211386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136647 3.718351
2 0.231766 6.306664
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= 0.231766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135282 3.681206
2 0.230431 6.270358
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= 0.230431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135369 3.683568
2 0.230516 6.272663
Converged root to diff. -0.000085 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.894100872503927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9072 %
Double Excitation Contribution : 4.0928 %
||T1||/||T2|| : 4.8408
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 | | 0.974872 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.063793 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.078102 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.041660 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.043149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3291 %
Double Excitation Contribution : 3.6709 %
||T1||/||T2|| : 5.1226
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 | | 0.973602 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | 788 | 0.055304 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.052858 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | 6763 | 0.047256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196295
Printed all double excitations greater than 0.038319
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141303 3.845063
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140961 3.835739
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140980 3.836254
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.983637244302145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7636 %
Double Excitation Contribution : 4.2364 %
||T1||/||T2|| : 4.7545
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 | | 0.974047 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.064669 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.081853 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | 11025 | 0.044484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041165
*******************************************************************************
--------------------------
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= 0.541348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0753487044 2.0503425460
2 0.1722606484 4.6874506867
3 0.4797056244 13.0534540527
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.049268301452770
@@ 7 2 -108.952356357526924
@@ 7 3 -108.644911381504130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0938 %
Double Excitation Contribution (+/-): 0.1777 % / 0.7285 %
||T1||/||T2|| : 10.4572
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 | | 0.983000 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.026058 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.021375 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.019742 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.1185 % / 0.7739 %
||T1||/||T2|| : 10.5381
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 | | 0.978704 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029476 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.028057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.4482 %
Double Excitation Contribution (+/-): 8.0197 % / 75.5321 %
||T1||/||T2|| : 0.4437
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 | | 0.144177 |
| 7 1 | 1 2 | 9 | | -0.360935 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.218018 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.640955 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.503434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.081113
Printed all double excitations greater than 0.182813
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= 0.479706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081713 2.223535
2 0.177904 4.841024
3 0.485076 13.199588
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= 0.485076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081204 2.209670
2 0.177452 4.828710
3 0.484636 13.187629
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= 0.484636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081244 2.210775
2 0.177488 4.829693
3 0.484679 13.188782
Converged root to diff. -0.000042 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.639938166126456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0826 %
Double Excitation Contribution (+/-): 0.1731 % / 0.7443 %
||T1||/||T2|| : 10.3925
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 | | 0.982694 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.025659 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.022726 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.020666 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1054 %
Double Excitation Contribution (+/-): 0.1169 % / 0.7776 %
||T1||/||T2|| : 10.5255
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 | | 0.978492 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.029315 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.027927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018916
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5735 %
Double Excitation Contribution (+/-): 7.4194 % / 73.0070 %
||T1||/||T2|| : 0.4933
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 | | 0.145538 |
| 7 1 | 1 2 | 9 | | -0.403146 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | -0.209040 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.622205 |
| 4 2 5 1 | 2 3 1 3 | 27 17 | (-) 11025 | 0.507071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.088484
Printed all double excitations greater than 0.179362
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= 0.177488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.102012 2.775887
2 0.196935 5.358862
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= 0.196935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101052 2.749755
2 0.196005 5.333573
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= 0.196005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101097 2.751000
2 0.196049 5.334758
Converged root to diff. -0.000044 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.928568263232222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1579 % / 0.8047 %
||T1||/||T2|| : 10.1432
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 | | 0.981527 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.024131 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.026972 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.023612 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1117 % / 0.7907 %
||T1||/||T2|| : 10.4791
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 | | 0.977690 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 3 3 2 | 32 10 | (-) 788 | -0.028559 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | 0.027288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105458 2.869646
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105275 2.864680
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.105275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105283 2.864889
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.019334287205169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0277 %
Double Excitation Contribution (+/-): 0.1547 % / 0.8176 %
||T1||/||T2|| : 10.0920
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 | | 0.981246 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | (+) 1530 | 0.023775 |
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.027747 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024183 |
| 7 1 1 1 | 1 1 1 2 | 1 14 | (-) 6763 | -0.020261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019721
*******************************************************************************
--------------------------
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= 0.786348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0552216363 -1.5026571634
2 -0.0166970851 -0.4543507974
3 0.6898257433 18.7711133380
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.179838642231402
@@ 8 2 -109.141314090967740
@@ 8 3 -108.434791262612947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -1.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4918 %
Double Excitation Contribution : 2.5082 %
||T1||/||T2|| : 6.2345
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 | | 0.697647 |
| 7 2 | 1 1 | 10 | | -0.697647 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.033507 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.033507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : -0.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5524 %
Double Excitation Contribution : 3.4476 %
||T1||/||T2|| : 5.2920
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 | | 0.694541 |
| 7 2 | 1 1 | 10 | | 0.694541 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.072161 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.072161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9330 %
Double Excitation Contribution : 98.0670 %
||T1||/||T2|| : 0.1404
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 | | -0.082476 |
| 7 2 | 2 1 | 11 | | -0.082476 |
| 8 1 | 1 3 | 7 | | -0.068442 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.670136 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.670136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.027807
Printed all double excitations greater than 0.198058
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= 0.689826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.005601 -0.152414
2 0.027032 0.735566
3 0.707710 19.257770
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= 0.707710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.013236 -0.360175
2 0.020252 0.551076
3 0.704761 19.177529
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= 0.704761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.011937 -0.324833
2 0.021403 0.582411
3 0.705255 19.190977
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= 0.705255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.012152 -0.330684
2 0.021212 0.577221
3 0.705174 19.188753
Converged root to diff. 0.000082 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.419443271868232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.3307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8486 %
Double Excitation Contribution : 2.1514 %
||T1||/||T2|| : 6.7440
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 | | 0.698731 |
| 7 2 | 1 1 | 10 | | -0.698731 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.005887 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006499 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.005887 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006499 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.008279 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.008279 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.011514 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.011992 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007917 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.009749 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | -0.007140 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.009749 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013303 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.011978 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.011992 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | 0.007140 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.009749 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007917 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.009749 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013303 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.011514 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.011978 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | 2185 | 0.005976 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | 2192 | -0.005976 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006464 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006464 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.022883 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008158 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.022883 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008158 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.005868 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009251 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007946 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.007302 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007512 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.014236 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006412 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.008013 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008655 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.024075 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006412 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.008013 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008655 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008633 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.024075 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.022883 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008158 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.022883 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008158 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.005868 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009251 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007946 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.007302 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007512 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.014236 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006412 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006412 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.008013 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.008013 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.024075 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.024075 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008655 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008655 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008633 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.011992 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | 0.023271 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007483 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.009749 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.009871 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006701 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007144 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.011454 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.006626 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.015843 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006267 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.006975 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.022494 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.026133 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013303 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007569 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.016308 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006283 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.009749 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.009707 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.005882 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.011454 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.006626 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | -0.023271 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007483 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.011992 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.009749 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.022494 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.009749 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.006975 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006701 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007569 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.016308 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006283 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.015843 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.026133 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013303 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006267 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.009871 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007144 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.009707 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.005882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.005867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8028 %
Double Excitation Contribution : 3.1972 %
||T1||/||T2|| : 5.5025
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 | | 0.695302 |
| 7 2 | 1 1 | 10 | | 0.695302 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.073447 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.073447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6029 %
Double Excitation Contribution : 97.3971 %
||T1||/||T2|| : 0.1635
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 | | -0.099632 |
| 7 2 | 2 1 | 11 | | -0.099632 |
| 8 1 | 1 3 | 7 | | -0.070219 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.662737 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.662737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.032267
Printed all double excitations greater than 0.197380
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= 0.021212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113545 3.089723
2 0.135688 3.692261
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= 0.135688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.103483 2.815926
2 0.126282 3.436308
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= 0.126282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104387 2.840507
2 0.127125 3.459243
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= 0.127125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104307 2.838327
2 0.127050 3.457203
Converged root to diff. 0.000075 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.997567147082364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7590 %
Double Excitation Contribution : 2.2410 %
||T1||/||T2|| : 6.6048
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 | | 0.697361 |
| 7 2 | 1 1 | 10 | | -0.697361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006682 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006618 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006682 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006618 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009304 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009304 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013356 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012529 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024161 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.007935 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008902 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.009990 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.007327 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.009990 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.007327 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019325 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.010640 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008902 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013876 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014700 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012529 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019325 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.010640 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008902 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024161 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.007935 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008902 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013876 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013356 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014700 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006716 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006716 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023906 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008406 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023906 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008406 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.006164 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009670 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007489 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006711 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007864 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015059 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.009643 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007270 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007270 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006634 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007894 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008928 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025081 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006634 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007894 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008928 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.008996 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025081 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023906 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008406 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023906 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008406 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.006164 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009670 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007489 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006711 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007864 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015059 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006634 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.009643 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006634 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007894 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007270 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007894 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007270 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025081 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025081 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008928 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008928 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.008996 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012529 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.007732 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008902 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010137 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006763 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007178 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006971 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017420 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006138 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007413 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.015856 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013876 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007705 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018764 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006143 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.006112 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.008234 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008902 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.010166 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006420 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006971 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.007732 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012529 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008902 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.008234 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008902 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007413 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006763 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007705 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018764 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006143 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017420 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.015856 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013876 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006138 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010137 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007178 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.010166 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006420 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.006112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.197746
Printed all double excitations greater than 0.005988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4005 %
Double Excitation Contribution : 3.5995 %
||T1||/||T2|| : 5.1751
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 | | 0.692953 |
| 7 2 | 1 1 | 10 | | 0.692953 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | 0.074468 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.074468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196367
Printed all double excitations greater than 0.037945
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.104307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106439 2.896342
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106246 2.891093
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106263 2.891559
Converged root to diff. -0.000017 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.018354176092757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7430 %
Double Excitation Contribution : 2.2570 %
||T1||/||T2|| : 6.5807
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 | | 0.697275 |
| 7 2 | 1 1 | 10 | | -0.697275 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | 423 | -0.006703 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | 424 | -0.006615 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | 416 | 0.006703 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | 417 | 0.006615 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | 851 | 0.009325 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | 858 | -0.009325 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | -0.013385 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | 0.012534 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | -0.024710 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | 0.008143 |
| 7 3 3 2 | 6 6 1 1 | 56 15 | 1232 | 0.008890 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | 822 | -0.010133 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | 823 | 0.007387 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | 829 | 0.010133 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | 830 | -0.007387 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.019770 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | -0.010830 |
| 1 3 5 2 | 5 6 1 1 | 63 15 | 1239 | 0.008890 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | 0.013881 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | 0.014747 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | -0.012534 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.019770 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | 0.010830 |
| 5 2 1 3 | 8 2 3 1 | 36 18 | 1464 | -0.008890 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | 0.024710 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | -0.008143 |
| 6 2 2 3 | 1 2 1 1 | 43 18 | 1471 | -0.008890 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | -0.013881 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | 0.013385 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | -0.014747 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | 2069 | -0.006722 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | 2076 | 0.006722 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | 0.023917 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | 2884 | 0.008409 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.023917 |
| 6 3 1 1 | 1 2 3 2 | 17 9 | 2893 | -0.008409 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | 3332 | 0.006168 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | 3436 | -0.009675 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | -0.007474 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | 2959 | 0.006693 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | 3293 | 0.007867 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | 0.015070 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | 3723 | -0.009721 |
| 5 4 2 2 | 5 3 1 1 | 29 24 | 3730 | -0.007300 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | 3735 | -0.007300 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | 3883 | 0.006636 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | 3895 | 0.007889 |
| 5 1 2 3 | 13 8 1 1 | 37 32 | 4178 | 0.008932 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | 0.025092 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | 4466 | -0.006636 |
| 6 7 1 5 | 7 1 1 1 | 7 38 | 4478 | -0.007889 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | 4602 | -0.008932 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | 0.009000 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | -0.025092 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.023917 |
| 7 2 1 1 | 6 2 2 2 | 14 9 | 5805 | -0.008409 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | -0.023917 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | 5812 | -0.008409 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | 6247 | -0.006168 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | 6351 | 0.009675 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | 0.007474 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | 5874 | -0.006693 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | 6208 | -0.007867 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | -0.015070 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | 6639 | 0.006636 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | 6797 | 0.009721 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | 6957 | 0.006636 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | 6966 | 0.007889 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | 6806 | -0.007300 |
| 5 1 3 2 | 5 3 1 1 | 32 24 | 6648 | 0.007889 |
| 5 1 3 2 | 9 6 1 1 | 36 27 | 6817 | 0.007300 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | 0.025092 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | 0.025092 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | 6775 | 0.008932 |
| 5 4 3 3 | 4 1 1 1 | 31 35 | 7252 | 0.008932 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.009000 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.012534 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.008288 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | 9046 | -0.008890 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | 0.010136 |
| 8 1 1 1 | 2 5 1 3 | 2 31 | 9198 | 0.006762 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | 9205 | 0.007176 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.006871 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | 0.017437 |
| 7 1 2 1 | 6 2 1 3 | 15 28 | 9118 | 0.006132 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007416 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.015648 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | 0.013881 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | 9090 | -0.007704 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | 0.018799 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | 9125 | 0.006137 |
| 6 1 3 1 | 3 7 1 3 | 20 33 | 9278 | 0.006115 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | 0.008427 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.008890 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | 9225 | 0.010172 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | 9285 | 0.006427 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.006871 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.008288 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.012534 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | 9687 | 0.008890 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | -0.008427 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.008890 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007416 |
| 8 3 1 3 | 3 6 2 1 | 6 52 | 9853 | -0.006762 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | 9738 | 0.007704 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | -0.018799 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | 9766 | -0.006137 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | -0.017437 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.015648 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.013881 |
| 6 3 3 3 | 2 3 1 1 | 19 49 | 9773 | -0.006132 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | -0.010136 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | 9846 | -0.007176 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | 9873 | -0.010172 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | 9926 | -0.006427 |
| 6 5 3 5 | 7 1 1 1 | 24 54 | 9933 | -0.006115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.006009
*******************************************************************************
--------------------------
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= 0.718837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 -0.0025656509 -0.0698149126
2 0.0317314001 0.8634553200
3 0.5888764898 16.0241444158
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.127182656792272
@@ 8 2 -109.092885605769197
@@ 8 3 -108.535740516094862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : -0.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4115 %
Double Excitation Contribution (+/-): 0.1189 % / 0.4695 %
||T1||/||T2|| : 12.9975
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 | | 0.702661 |
| 7 2 | 1 1 | 10 | | 0.702661 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003446 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003528 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003446 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003528 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005327 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005327 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.006924 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.003490 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.005886 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.003680 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.005886 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.003680 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005643 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003236 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008541 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005643 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.003490 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.006924 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003236 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003099 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003099 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003738 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003738 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012282 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004248 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003452 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003270 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007178 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004729 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003820 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003360 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003832 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003748 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007482 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003205 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004195 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003285 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.011183 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011409 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003249 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003366 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004099 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004052 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | (+) 3807 | -0.003216 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005793 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004684 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003210 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004033 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004453 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004569 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012647 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003452 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003270 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007178 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012282 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004248 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004729 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003820 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003360 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003832 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003748 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007482 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003205 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003210 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004195 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003249 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003366 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004052 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003285 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004033 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004099 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005793 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004684 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012647 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004453 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.011183 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011409 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | (+) 6881 | -0.003216 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004569 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005880 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006316 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.004177 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.005061 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004255 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005279 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003711 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004631 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.003434 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005021 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003794 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003073 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012269 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.009828 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007032 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003959 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008775 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003191 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003338 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005218 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003271 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004631 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.003434 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008541 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.004177 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005880 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006316 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.005061 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012269 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003794 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003073 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003959 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008775 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003191 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005021 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.009828 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007032 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003338 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004255 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005279 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003711 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005218 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 0.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9930 %
Double Excitation Contribution (+/-): 0.1323 % / 0.8747 %
||T1||/||T2|| : 9.9149
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 | | 0.702189 |
| 7 2 | 1 1 | 10 | | -0.702189 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038968 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.198990
Printed all double excitations greater than 0.020070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7451 %
Double Excitation Contribution (+/-): 0.8148 % / 97.4401 %
||T1||/||T2|| : 0.1333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 3 | 7 | | -0.120525 |
| 8 1 | 3 3 | 9 | | -0.028145 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.680730 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.680730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.026421
Printed all double excitations greater than 0.198247
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= 0.588876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.024422 0.664569
2 0.057485 1.564246
3 0.599681 16.318146
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= 0.599681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022635 0.615921
2 0.055752 1.517088
3 0.598847 16.295467
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= 0.598847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.022767 0.619511
2 0.055881 1.520592
3 0.598911 16.297189
Converged root to diff. -0.000063 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.525706321793464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.6195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4249 %
Double Excitation Contribution (+/-): 0.1096 % / 0.4655 %
||T1||/||T2|| : 13.1489
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 | | 0.702393 |
| 7 2 | 1 1 | 10 | | 0.702393 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003573 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003530 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003573 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003530 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005470 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005470 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007093 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.006869 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004101 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.006869 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004101 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.008119 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003425 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007645 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.008119 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007093 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003425 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003090 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003090 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003791 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003791 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012382 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004272 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003509 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003312 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007240 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004770 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003771 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003295 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003878 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003783 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007574 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003340 |
| 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003066 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004448 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003475 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.009848 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.011765 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003243 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003396 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004126 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.004040 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005836 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004735 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003232 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004056 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004477 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004632 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012734 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003509 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003312 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007240 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012382 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004272 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004770 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003771 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003295 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003878 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003783 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007574 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003340 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003232 |
| 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003066 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004448 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003243 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003396 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.004040 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003475 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004056 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004126 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005836 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004735 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012734 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004477 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.009848 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.011765 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004632 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.005935 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006382 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004989 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004256 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005304 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003716 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004297 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005155 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003844 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003097 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.009697 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.008473 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007093 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003972 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.008933 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003162 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003352 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005269 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003317 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004297 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007645 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.005935 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006382 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004989 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.009697 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003844 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003097 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003972 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.008933 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003162 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005155 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.008473 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007093 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003352 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004256 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005304 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003716 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005269 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.003033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 1.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.1229 % / 0.8802 %
||T1||/||T2|| : 9.9345
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 | | 0.701936 |
| 7 2 | 1 1 | 10 | | -0.701936 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.038825 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.038825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8208 %
Double Excitation Contribution (+/-): 0.8158 % / 97.3634 %
||T1||/||T2|| : 0.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 8 1 | 1 3 | 7 | | -0.123092 |
| 8 1 | 3 3 | 9 | | -0.028453 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.679985 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.679985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.026988
Printed all double excitations greater than 0.198171
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= 0.055881
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071444 1.944100
2 0.104489 2.843279
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= 0.104489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068972 1.876815
2 0.101933 2.773740
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= 0.101933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069108 1.880537
2 0.102077 2.777651
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= 0.102077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.069101 1.880336
2 0.102069 2.777446
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.022547756297641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4139 %
Double Excitation Contribution (+/-): 0.0936 % / 0.4924 %
||T1||/||T2|| : 13.0243
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 | | 0.701548 |
| 7 2 | 1 1 | 10 | | 0.701548 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003924 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003461 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003924 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003461 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005789 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005789 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007311 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003836 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008899 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004954 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008899 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004954 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012430 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004234 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003766 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005756 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012430 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004234 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003836 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007311 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003766 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003080 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003080 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003938 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003938 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012472 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004305 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003587 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003354 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007326 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | (-) 3332 | -0.003080 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004832 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003629 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003127 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003955 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003822 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007726 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003564 |
| 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003077 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003528 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004937 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003813 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006963 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012243 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003070 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003245 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003445 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004166 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003990 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005887 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004816 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003265 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004085 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004508 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004732 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012795 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003587 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003354 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007326 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012472 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004305 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | (-) 6247 | -0.003080 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004832 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003629 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003127 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003955 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003822 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007726 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003564 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003265 |
| 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003077 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003528 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004937 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003245 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003445 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003990 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003813 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004085 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004166 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005887 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004816 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012795 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004508 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006963 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012243 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003070 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004732 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.006011 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006465 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003725 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004889 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004207 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005292 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003705 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003448 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005298 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003881 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003143 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004870 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005598 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007164 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003977 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009044 |
| 6 1 3 1 | 5 2 1 3 | 22 28 | (-) 9125 | 0.003065 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003360 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005355 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003359 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003448 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005756 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003725 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.006011 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006465 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004889 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004870 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003881 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003143 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003977 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009044 |
| 7 3 2 3 | 3 3 1 1 | 12 49 | (-) 9766 | 0.003065 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005298 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005598 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007164 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003360 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004207 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005292 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003705 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005355 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.003062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9837 %
Double Excitation Contribution (+/-): 0.1071 % / 0.9092 %
||T1||/||T2|| : 9.8690
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 | | 0.701181 |
| 7 2 | 1 1 | 10 | | -0.701181 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.037610 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.037610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020162
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.069101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070794 1.926403
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.070794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.070712 1.924161
Converged root to diff. 0.000082 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.053905379398927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4129 %
Double Excitation Contribution (+/-): 0.0931 % / 0.4940 %
||T1||/||T2|| : 13.0122
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 | | 0.701507 |
| 7 2 | 1 1 | 10 | | 0.701507 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 3 3 1 2 | 3 6 | (-) 423 | -0.003938 |
| 5 4 1 1 | 4 3 1 2 | 4 6 | (-) 424 | -0.003456 |
| 1 4 5 1 | 9 2 2 2 | 80 5 | (-) 416 | -0.003938 |
| 1 4 5 1 | 10 2 2 2 | 81 5 | (-) 417 | -0.003456 |
| 5 3 1 2 | 11 2 1 1 | 11 11 | (-) 851 | -0.005799 |
| 5 3 1 2 | 4 2 2 1 | 18 11 | (-) 858 | -0.005799 |
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.007313 |
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003996 |
| 1 3 5 2 | 8 1 1 1 | 66 10 | (-) 822 | 0.008972 |
| 1 3 5 2 | 9 1 1 1 | 67 10 | (-) 823 | -0.004987 |
| 1 3 5 2 | 2 1 2 1 | 73 10 | (-) 829 | 0.008972 |
| 1 3 5 2 | 3 1 2 1 | 74 10 | (-) 830 | -0.004987 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.012570 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.004298 |
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | -0.003775 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.005684 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.012570 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.004298 |
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003996 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.007313 |
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | -0.003775 |
| 5 8 1 5 | 1 1 1 2 | 1 27 | (-) 2185 | -0.003079 |
| 5 8 1 5 | 8 1 1 2 | 8 27 | (-) 2192 | -0.003079 |
| 7 8 3 5 | 3 2 1 1 | 53 25 | (-) 2069 | 0.003944 |
| 1 8 5 5 | 2 2 1 1 | 60 25 | (-) 2076 | 0.003944 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.012471 |
| 6 3 1 1 | 8 2 1 2 | 8 9 | (-) 2884 | -0.004305 |
| 6 3 1 1 | 1 2 2 2 | 9 9 | (-) 2885 | -0.003588 |
| 6 3 1 1 | 2 2 2 2 | 10 9 | (-) 2886 | 0.003353 |
| 6 3 1 1 | 4 2 2 2 | 12 9 | (-) 2888 | -0.007327 |
| 6 3 1 1 | 8 3 2 3 | 16 17 | (-) 3332 | -0.003081 |
| 6 3 1 1 | 2 5 2 3 | 10 19 | (-) 3436 | 0.004834 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003624 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.003121 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (+) 3293 | -0.003958 |
| 5 3 2 1 | 8 2 1 3 | 32 16 | (-) 3293 | -0.003822 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.007731 |
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.003570 |
| 6 4 1 2 | 8 3 2 1 | 16 24 | (-) 3717 | 0.003076 |
| 6 4 1 2 | 6 3 3 1 | 22 24 | (+) 3723 | -0.003557 |
| 6 4 1 2 | 7 3 3 1 | 23 24 | (+) 3724 | 0.004954 |
| 5 4 2 2 | 10 3 1 1 | 34 24 | (-) 3735 | -0.003822 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.006858 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.012243 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.003069 |
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | 0.003245 |
| 6 1 1 3 | 1 3 3 1 | 17 27 | (-) 3883 | 0.003447 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.004167 |
| 5 1 2 3 | 5 3 1 1 | 29 27 | (-) 3895 | 0.003987 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.005889 |
| 2 1 5 3 | 2 5 1 1 | 43 29 | (-) 4019 | -0.004818 |
| 2 1 5 3 | 2 13 2 1 | 50 37 | (-) 4466 | 0.003266 |
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.004085 |
| 6 7 1 5 | 5 3 3 1 | 21 40 | (-) 4602 | 0.004509 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | (-) 5026 | -0.004736 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.012793 |
| 7 2 1 1 | 6 2 1 2 | 6 9 | (-) 5797 | -0.003588 |
| 7 2 1 1 | 7 2 1 2 | 7 9 | (-) 5798 | 0.003353 |
| 7 2 1 1 | 1 2 2 2 | 9 9 | (-) 5800 | -0.007327 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.012471 |
| 7 2 1 1 | 5 2 3 2 | 21 9 | (-) 5812 | -0.004305 |
| 7 2 1 1 | 8 3 2 3 | 16 17 | (-) 6247 | -0.003081 |
| 7 2 1 1 | 2 5 2 3 | 10 19 | (-) 6351 | 0.004834 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003624 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.003121 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (+) 6208 | -0.003958 |
| 5 2 3 1 | 5 2 1 3 | 32 16 | (-) 6208 | -0.003822 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.007731 |
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.003570 |
| 7 1 1 2 | 7 3 3 1 | 23 24 | (-) 6639 | 0.003266 |
| 7 1 1 2 | 2 6 2 1 | 10 27 | (-) 6791 | 0.003076 |
| 7 1 1 2 | 8 6 2 1 | 16 27 | (+) 6797 | -0.003557 |
| 7 1 1 2 | 1 6 3 1 | 17 27 | (+) 6798 | 0.004954 |
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | 0.003245 |
| 7 1 1 2 | 3 9 2 1 | 11 30 | (-) 6957 | -0.003447 |
| 7 1 1 2 | 4 9 3 1 | 20 30 | (-) 6966 | -0.003987 |
| 8 1 2 2 | 1 6 1 1 | 25 27 | (-) 6806 | 0.003822 |
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.004085 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.004167 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.005889 |
| 5 1 3 2 | 10 11 1 1 | 37 32 | (-) 7093 | -0.004818 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.012793 |
| 3 1 5 2 | 1 5 2 1 | 49 26 | (-) 6775 | 0.004509 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.006858 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.012243 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.003069 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | (-) 7941 | -0.004736 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.006012 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006467 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.003908 |
| 8 1 1 1 | 2 13 2 2 | 5 26 | (-) 9046 | -0.004887 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.004204 |
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.005290 |
| 8 1 1 1 | 3 5 3 3 | 9 31 | (-) 9205 | 0.003704 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.003409 |
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.005299 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.003878 |
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003146 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.004692 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005499 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007165 |
| 6 1 3 1 | 1 1 1 3 | 18 27 | (-) 9090 | -0.003977 |
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.009040 |
| 6 1 3 1 | 5 4 1 3 | 22 30 | (+) 9187 | 0.003359 |
| 4 1 5 1 | 1 5 2 3 | 29 31 | (-) 9225 | 0.005358 |
| 4 1 5 1 | 2 7 1 3 | 27 33 | (-) 9285 | 0.003358 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.003409 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.005684 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | -0.003908 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.006012 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006467 |
| 4 2 5 2 | 1 7 1 1 | 26 46 | (-) 9687 | -0.004887 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.004692 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.003878 |
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003146 |
| 7 3 2 3 | 6 2 1 1 | 15 48 | (-) 9738 | -0.003977 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.009040 |
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.005299 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005499 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.007165 |
| 6 3 3 3 | 2 5 1 1 | 19 51 | (+) 9835 | 0.003359 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.004204 |
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.005290 |
| 4 3 5 3 | 2 5 2 1 | 30 51 | (-) 9846 | 0.003704 |
| 4 3 5 3 | 1 6 1 1 | 26 52 | (-) 9873 | 0.005358 |
| 7 5 2 5 | 8 1 1 1 | 17 54 | (-) 9926 | 0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003065
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4784651770
Total MP2 energy: -109.2333108623
Total CC2 energy: -109.3158971027
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5514589 | 15.00596 | 121031.243 | 75.94 |
| ^1Ag | 2 | 0.6144032 | 16.71876 | 134845.915 | 55.87 |
| ^1Ag | 3 | 0.6415476 | 17.45740 | 140803.413 | 80.51 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5074701 | 13.80896 | 111376.814 | 93.33 |
| ^3Ag | 2 | 0.6191337 | 16.84749 | 135884.141 | 95.73 |
| ^3Ag | 3 | 0.6618446 | 18.00971 | 145258.100 | 69.77 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4513321 | 12.28137 | 99055.956 | 70.21 |
| ^1B3u | 2 | 0.6746514 | 18.35820 | 148068.868 | 92.16 |
| ^1B3u | 3 | 0.7236441 | 19.69136 | 158821.517 | 76.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4096975 | 11.14844 | 89918.214 | 92.66 |
| ^3B3u | 2 | 0.6546966 | 17.81520 | 143689.302 | 97.37 |
| ^3B3u | 3 | 0.6998454 | 19.04376 | 153598.306 | 86.47 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4513331 | 12.28140 | 99056.174 | 70.21 |
| ^1B2u | 2 | 0.6746516 | 18.35821 | 148068.920 | 92.16 |
| ^1B2u | 3 | 0.7236428 | 19.69132 | 158821.242 | 76.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4096969 | 11.14842 | 89918.067 | 92.66 |
| ^3B2u | 2 | 0.6546965 | 17.81520 | 143689.266 | 97.37 |
| ^3B2u | 3 | 0.6998436 | 19.04371 | 153597.905 | 86.47 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6525502 | 17.75680 | 143218.220 | 28.06 |
| ^1B1g | 2 | 0.6608328 | 17.98218 | 145036.039 | 27.41 |
| ^1B1g | 3 | 0.7437468 | 20.23838 | 163233.561 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6597738 | 17.95336 | 144803.606 | 59.60 |
| ^3B1g | 2 | 0.6622053 | 18.01952 | 145337.267 | 62.33 |
| ^3B1g | 3 | 0.7441764 | 20.25007 | 163327.843 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3194053 | 8.69146 | 70101.362 | 96.36 |
| ^1B1u | 2 | 0.3522816 | 9.58607 | 77316.874 | 94.75 |
| ^1B1u | 3 | 0.4158422 | 11.31564 | 91266.808 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1852181 | 5.04004 | 40650.674 | 99.17 |
| ^3B1u | 2 | 0.2392381 | 6.51000 | 52506.683 | 99.14 |
| ^3B1u | 3 | 0.3178814 | 8.64999 | 69766.894 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2717001 | 7.39334 | 59631.283 | 93.09 |
| ^1B2g | 2 | 0.4056834 | 11.03921 | 89037.220 | 96.62 |
| ^1B2g | 3 | 0.6147499 | 16.72820 | 134922.016 | 77.74 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2366440 | 6.43941 | 51937.360 | 98.10 |
| ^3B2g | 2 | 0.3628476 | 9.87359 | 79635.850 | 99.01 |
| ^3B2g | 3 | 0.6063992 | 16.50096 | 133089.244 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2717001 | 7.39334 | 59631.283 | 93.09 |
| ^1B3g | 2 | 0.4056834 | 11.03921 | 89037.220 | 96.62 |
| ^1B3g | 3 | 0.6147499 | 16.72820 | 134922.016 | 77.74 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2366440 | 6.43941 | 51937.360 | 98.10 |
| ^3B3g | 2 | 0.3628476 | 9.87359 | 79635.850 | 99.01 |
| ^3B3g | 3 | 0.6063992 | 16.50096 | 133089.244 | 94.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2856148 | 7.77197 | 62685.194 | 97.02 |
| ^1Au | 2 | 0.3194054 | 8.69146 | 70101.386 | 96.36 |
| ^1Au | 3 | 0.8753250 | 23.81881 | 192111.639 | 87.10 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2392356 | 6.50993 | 52506.155 | 99.14 |
| ^3Au | 2 | 0.2812962 | 7.65446 | 61737.387 | 98.87 |
| ^3Au | 3 | 0.8736651 | 23.77364 | 191747.317 | 96.38 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7644381772
2 ^1Ag -108.7014939020
3 ^1Ag -108.6743495426
1 ^3Ag -108.8084269951
2 ^3Ag -108.6967633948
3 ^3Ag -108.6540524960
1 ^1B3u -108.8645649533
2 ^1B3u -108.6412456937
3 ^1B3u -108.5922530193
1 ^3B3u -108.9061995700
2 ^3B3u -108.6612004625
3 ^3B3u -108.6160517189
1 ^1B2u -108.8645639631
2 ^1B2u -108.6412454546
3 ^1B2u -108.5922542724
1 ^3B2u -108.9062002401
2 ^3B2u -108.6612006300
3 ^3B2u -108.6160535478
1 ^1B1g -108.6633468709
2 ^1B1g -108.6550642778
3 ^1B1g -108.5721502657
1 ^3B1g -108.6561233215
2 ^3B1g -108.6536917855
3 ^3B1g -108.5717206874
1 ^1B1u -108.9964917925
2 ^1B1u -108.9636154986
3 ^1B1u -108.9000549222
1 ^3B1u -109.1306790003
2 ^3B1u -109.0766590520
3 ^3B1u -108.9980157404
1 ^1B2g -109.0441969856
2 ^1B2g -108.9102136738
3 ^1B2g -108.7011471581
1 ^3B2g -109.0792530741
2 ^3B2g -108.9530494680
3 ^3B2g -108.7094978817
1 ^1B3g -109.0441969856
2 ^1B3g -108.9102136738
3 ^1B3g -108.7011471581
1 ^3B3g -109.0792530741
2 ^3B3g -108.9530494680
3 ^3B3g -108.7094978817
1 ^1Au -109.0302823412
2 ^1Au -108.9964916821
3 ^1Au -108.4405720596
1 ^3Au -109.0766614574
2 ^3Au -109.0346008659
3 ^3Au -108.4422320330
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.3158971027
Total CCSD energy: -109.0462072615
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1936062 | 5.26829 | 42491.646 | 0.92 |
| ^1Ag | 2 | 0.3584276 | 9.75331 | 78665.765 | 0.75 |
| ^1Ag | 3 | 0.3856346 | 10.49365 | 84637.006 | 2.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3377804 | 9.19147 | 74134.234 | 3.22 |
| ^3Ag | 2 | 0.3904978 | 10.62599 | 85704.362 | 5.45 |
| ^3Ag | 3 | 0.5053406 | 13.75102 | 110909.441 | 94.64 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3091966 | 8.41367 | 67860.817 | 10.01 |
| ^1B3u | 2 | 0.3412236 | 9.28517 | 74889.915 | 0.02 |
| ^1B3u | 3 | 0.3957445 | 10.76876 | 86855.882 | 3.19 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2583340 | 7.02963 | 56697.760 | 1.51 |
| ^3B3u | 2 | 0.3264608 | 8.88345 | 71649.865 | 27.92 |
| ^3B3u | 3 | 0.3548178 | 9.65508 | 77873.512 | 4.42 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3091966 | 8.41367 | 67860.806 | 10.01 |
| ^1B2u | 2 | 0.3412236 | 9.28517 | 74889.916 | 0.02 |
| ^1B2u | 3 | 0.3957445 | 10.76876 | 86855.887 | 3.19 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2583340 | 7.02963 | 56697.760 | 1.51 |
| ^3B2u | 2 | 0.3264608 | 8.88345 | 71649.865 | 27.92 |
| ^3B2u | 3 | 0.3548179 | 9.65509 | 77873.532 | 4.42 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2620449 | 7.13060 | 57512.210 | 0.02 |
| ^1B1g | 2 | 0.3224791 | 8.77510 | 70775.983 | 2.23 |
| ^1B1g | 3 | 0.3394939 | 9.23810 | 74510.290 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1949786 | 5.30564 | 42792.851 | 0.16 |
| ^3B1g | 2 | 0.2570930 | 6.99586 | 56425.391 | 0.54 |
| ^3B1g | 3 | 0.3526323 | 9.59561 | 77393.839 | 4.56 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1789285 | 4.86889 | 39270.274 | 94.12 |
| ^1B1u | 2 | 0.2436831 | 6.63096 | 53482.265 | 94.51 |
| ^1B1u | 3 | 0.5517713 | 15.01446 | 121099.801 | 88.24 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | -0.0105492 | -0.28706 | -2315.288 | 99.46 |
| ^3B1u | 2 | 0.0853140 | 2.32151 | 18724.257 | 99.30 |
| ^3B1u | 3 | 0.2070148 | 5.63316 | 45434.492 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1703239 | 4.63475 | 37381.777 | 94.46 |
| ^1B2g | 2 | 0.2686200 | 7.30952 | 58955.271 | 95.57 |
| ^1B2g | 3 | 0.5234577 | 14.24401 | 114885.687 | 55.10 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1214422 | 3.30461 | 26653.474 | 98.91 |
| ^3B2g | 2 | 0.2190320 | 5.96016 | 48071.969 | 99.02 |
| ^3B2g | 3 | 0.5413478 | 14.73082 | 118812.105 | 90.98 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1703239 | 4.63475 | 37381.777 | 94.46 |
| ^1B3g | 2 | 0.2686200 | 7.30952 | 58955.271 | 95.57 |
| ^1B3g | 3 | 0.5234577 | 14.24401 | 114885.687 | 55.10 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1214422 | 3.30461 | 26653.474 | 98.91 |
| ^3B3g | 2 | 0.2190320 | 5.96016 | 48071.969 | 99.02 |
| ^3B3g | 3 | 0.5413478 | 14.73082 | 118812.105 | 90.98 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1547581 | 4.21118 | 33965.475 | 95.99 |
| ^1Au | 2 | 0.1789285 | 4.86889 | 39270.273 | 94.12 |
| ^1Au | 3 | 0.7863475 | 21.39760 | 172583.329 | 71.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0853141 | 2.32151 | 18724.270 | 99.30 |
| ^3Au | 2 | 0.1286663 | 3.50119 | 28238.987 | 98.86 |
| ^3Au | 3 | 0.7188365 | 19.56054 | 157766.381 | 4.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8526010746
2 ^1Ag -108.6877796579
3 ^1Ag -108.6605726845
1 ^3Ag -108.7084268343
2 ^3Ag -108.6557094539
3 ^3Ag -108.5408666623
1 ^1B3u -108.7370106276
2 ^1B3u -108.7049836995
3 ^1B3u -108.6504627396
1 ^3B3u -108.7878732559
2 ^3B3u -108.7197464511
3 ^3B3u -108.6913894305
1 ^1B2u -108.7370106774
2 ^1B2u -108.7049836951
3 ^1B2u -108.6504627185
1 ^3B2u -108.7878732560
2 ^3B2u -108.7197464513
3 ^3B2u -108.6913893369
1 ^1B1g -108.7841623496
2 ^1B1g -108.7237281534
3 ^1B1g -108.7067133957
1 ^3B1g -108.8512286832
2 ^3B1g -108.7891142625
3 ^3B1g -108.6935749808
1 ^1B1u -108.8672787242
2 ^1B1u -108.8025241293
3 ^1B1u -108.4944359654
1 ^3B1u -109.0567564890
2 ^3B1u -108.9608932686
3 ^3B1u -108.8391924804
1 ^1B2g -108.8758833528
2 ^1B2g -108.7775872794
3 ^1B2g -108.5227495526
1 ^3B2g -108.9247650993
2 ^3B2g -108.8271752532
3 ^3B2g -108.5048594747
1 ^1B3g -108.8758833528
2 ^1B3g -108.7775872794
3 ^1B3g -108.5227495526
1 ^3B3g -108.9247650993
2 ^3B3g -108.8271752532
3 ^3B3g -108.5048594747
1 ^1Au -108.8914491702
2 ^1Au -108.8672787298
3 ^1Au -108.2598597502
1 ^3Au -108.9608932106
2 ^3Au -108.9175409684
3 ^3Au -108.3273707325
Total SCF energy: -108.4784651770
Total RSTAR energy: -109.0462072615
Total CC3 energy: -109.1246170059
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1432789 | 3.89882 | 31446.075 | 0.71 |
| ^1Ag | 2 | 0.2222056 | 6.04652 | 48768.488 | 0.02 |
| ^1Ag | 3 | 0.2681691 | 7.29725 | 58856.311 | 1.61 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.1483257 | 4.03615 | 32553.738 | 0.19 |
| ^3Ag | 2 | 0.2569343 | 6.99154 | 56390.552 | 2.48 |
| ^3Ag | 3 | 0.3289770 | 8.95192 | 72202.108 | 4.45 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2423410 | 6.59444 | 53187.710 | 5.20 |
| ^1B3u | 2 | 0.2819485 | 7.67221 | 61880.551 | 0.02 |
| ^1B3u | 3 | 0.3276742 | 8.91647 | 71916.169 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1867975 | 5.08302 | 40997.316 | 1.52 |
| ^3B3u | 2 | 0.2585681 | 7.03599 | 56749.130 | 10.26 |
| ^3B3u | 3 | 0.2755460 | 7.49799 | 60475.355 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2423410 | 6.59444 | 53187.710 | 5.20 |
| ^1B2u | 2 | 0.2819485 | 7.67221 | 61880.551 | 0.02 |
| ^1B2u | 3 | 0.3276742 | 8.91647 | 71916.169 | 0.44 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1867975 | 5.08302 | 40997.316 | 1.52 |
| ^3B2u | 2 | 0.2585623 | 7.03584 | 56747.865 | 10.26 |
| ^3B2u | 3 | 0.2755443 | 7.49794 | 60474.988 | 0.14 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2222054 | 6.04652 | 48768.445 | 0.02 |
| ^1B1g | 2 | 0.2681630 | 7.29709 | 58854.983 | 0.88 |
| ^1B1g | 3 | 0.2846945 | 7.74693 | 62483.226 | 0.36 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1483236 | 4.03609 | 32553.261 | 0.19 |
| ^3B1g | 2 | 0.2006076 | 5.45881 | 44028.271 | 0.51 |
| ^3B1g | 3 | 0.3049948 | 8.29933 | 66938.624 | 1.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1212892 | 3.30045 | 26619.897 | 96.62 |
| ^1B1u | 2 | 0.1270519 | 3.45726 | 27884.662 | 96.40 |
| ^1B1u | 3 | 0.3417292 | 9.29892 | 75000.884 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0103793 | 0.28244 | 2278.002 | 99.38 |
| ^3B1u | 2 | 0.0707193 | 1.92437 | 15521.082 | 99.41 |
| ^3B1u | 3 | 0.1935778 | 5.26752 | 42485.407 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1409798 | 3.83625 | 30941.481 | 95.76 |
| ^1B2g | 2 | 0.2305161 | 6.27266 | 50592.443 | 96.33 |
| ^1B2g | 3 | 0.4600130 | 12.51759 | 100961.177 | 35.71 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1052827 | 2.86489 | 23106.886 | 99.03 |
| ^3B2g | 2 | 0.1960487 | 5.33476 | 43027.725 | 99.10 |
| ^3B2g | 3 | 0.4846788 | 13.18878 | 106374.709 | 19.57 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1409798 | 3.83625 | 30941.481 | 95.76 |
| ^1B3g | 2 | 0.2305161 | 6.27266 | 50592.443 | 96.33 |
| ^1B3g | 3 | 0.4600130 | 12.51759 | 100961.177 | 35.71 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1052827 | 2.86489 | 23106.886 | 99.03 |
| ^3B3g | 2 | 0.1960487 | 5.33476 | 43027.725 | 99.10 |
| ^3B3g | 3 | 0.4846788 | 13.18878 | 106374.709 | 19.57 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1062628 | 2.89156 | 23321.995 | 97.74 |
| ^1Au | 2 | 0.1270499 | 3.45720 | 27884.221 | 96.40 |
| ^1Au | 3 | 0.7051737 | 19.18875 | 154767.744 | 2.60 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0707116 | 1.92416 | 15519.408 | 99.41 |
| ^3Au | 2 | 0.1020692 | 2.77745 | 22401.611 | 98.98 |
| ^3Au | 3 | 0.5989107 | 16.29719 | 131445.700 | 1.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9813381443
2 ^1Ag -108.9024114244
3 ^1Ag -108.8564479191
1 ^3Ag -108.9762912625
2 ^3Ag -108.8676827443
3 ^3Ag -108.7956399919
1 ^1B3u -108.8822759642
2 ^1B3u -108.8426684657
3 ^1B3u -108.7969428268
1 ^3B3u -108.9378194869
2 ^3B3u -108.8660489429
3 ^3B3u -108.8490710111
1 ^1B2u -108.8822759642
2 ^1B2u -108.8426684657
3 ^1B2u -108.7969428268
1 ^3B2u -108.9378194871
2 ^3B2u -108.8660547058
3 ^3B2u -108.8490726846
1 ^1B1g -108.9024116175
2 ^1B1g -108.8564539690
3 ^1B1g -108.8399224771
1 ^3B1g -108.9762934353
2 ^3B1g -108.9240094417
3 ^3B1g -108.8196221930
1 ^1B1u -109.0033278317
2 ^1B1u -108.9975651353
3 ^1B1u -108.7828878325
1 ^3B1u -109.1142376663
2 ^3B1u -109.0538977534
3 ^3B1u -108.9310392481
1 ^1B2g -108.9836372443
2 ^1B2g -108.8941008725
3 ^1B2g -108.6646040323
1 ^3B2g -109.0193342872
2 ^3B2g -108.9285682632
3 ^3B2g -108.6399381661
1 ^1B3g -108.9836372443
2 ^1B3g -108.8941008725
3 ^1B3g -108.6646040323
1 ^3B3g -109.0193342872
2 ^3B3g -108.9285682632
3 ^3B3g -108.6399381661
1 ^1Au -109.0183541761
2 ^1Au -108.9975671471
3 ^1Au -108.4194432719
1 ^3Au -109.0539053794
2 ^3Au -109.0225477563
3 ^3Au -108.5257063218
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14017.559 3779.051
Date and time (Linux) : Wed Oct 9 10:01:36 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 53 minutes 38 seconds
Total wall time used in DALTON: 1 hour 2 minutes 59 seconds
Date and time (Linux) : Wed Oct 9 10:01:36 2019
Host name : nazare024.cluster
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