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BSE-PES/Data/diatomics/N2/TZ-FC/n2_n2-12.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 09:17:33 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-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.823307 0.000000 1.000000 0.000000
IC 2.823307 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179002.48 MHz ( 5.970880 cm-1)
@ Nuclear repulsion energy : 40.833333333333 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: 0.35 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-16.032202 -1.436951 -0.278945
Huckel EHT eigenvalues for symmetry : 2
-0.759266
Huckel EHT eigenvalues for symmetry : 3
-0.759266
Huckel EHT eigenvalues for symmetry : 5
-15.709342 -0.763973 -0.056188
Huckel EHT eigenvalues for symmetry : 6
-0.258134
Huckel EHT eigenvalues for symmetry : 7
-0.258134
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 09:17:33 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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -105.829244089 5.85D+00 -1.06D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.943383
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.835231531 1.79D+00 -1.01D+00 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.891341
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.924461383 2.38D-01 -8.92D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.913570
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.929257292 5.98D-02 -4.80D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914144
@ MULPOP N _1 -0.00; N _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.929613100 5.66D-03 -3.56D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914247
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -106.929616248 8.96D-04 -3.15D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914270
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -106.929616312 8.16D-05 -6.36D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914265
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -106.929616312 6.21D-06 -6.02D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.914266
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -106.929616312 7.07D-07 -3.61D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -106.929616312284 7.07D-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 -15.69422701 -1.61093033 -0.65581446 0.43464694 0.50885620
1.07210168 1.51174972 1.98871702 3.52061771 4.02640901
4.50212750 5.05267486 6.08906563 8.33523600 11.92367293
14.38024301
2 B3u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
4.46445552 5.22897259 6.89488740
3 B2u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
4.46445552 5.22897259 6.89488740
4 B1g 1.07210168 4.02640901 5.05267486
5 B1u -15.51077169 -0.59393233 0.42701569 0.84647673 1.66842453
1.70777705 2.10496917 3.90094449 4.59626958 4.72716060
5.90615706 6.86831087 7.10019346 12.14866657 12.94814494
55.45893817
6 B2g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
5.06589351 7.03420530 10.66948737
7 B3g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
5.06589351 7.03420530 10.66948737
8 Au 1.66842453 4.59626958 7.10019346
E(LUMO) : 0.39083499 au (symmetry 7)
- E(HOMO) : -0.59393233 au (symmetry 5)
------------------------------------------
gap : 0.98476732 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.139 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -106.929616312284
@ Nuclear repulsion: 40.833333333333
@ Electronic energy: -147.762949645618
@ Final gradient norm: 0.000000706780
Date and time (Linux) : Wed Oct 9 09:17:33 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 0.7054 -0.0576 0.0113 -0.1110 -0.0588 0.0000 -0.0481
2 N :s 0.0342 0.8071 0.0393 -0.1634 -0.3223 0.0000 -0.6246
3 N :s -0.0079 -0.0974 0.0603 0.4661 -0.5215 -0.0000 1.5989
4 N :s -0.0141 -0.2246 0.2686 -1.8818 0.6129 -0.0000 -1.1755
5 N :pz -0.0347 -0.6929 0.9478 0.2864 0.1850 0.0000 0.4484
6 N :pz 0.0338 0.4074 -0.3605 -0.0191 0.0561 -0.0000 0.0180
7 N :pz 0.0114 0.2274 -0.1764 -0.2302 -2.2873 -0.0000 1.7669
8 N :dxx -0.0036 -0.0102 0.0145 0.0661 -0.0272 0.0032 0.1335
9 N :dyy -0.0036 -0.0102 0.0145 0.0661 -0.0272 -0.0032 0.1335
10 N :dzz 0.0030 0.0190 -0.0167 0.0610 -0.0025 -0.0000 -0.0266
11 N :dxx -0.0007 -0.0157 0.0059 0.3497 -0.2516 0.2684 0.8190
12 N :dyy -0.0007 -0.0157 0.0059 0.3497 -0.2516 -0.2684 0.8190
13 N :dzz -0.0040 -0.0546 0.0350 0.5163 0.0756 0.0000 -0.4734
14 N :fxxz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 -0.0008 0.0055
15 N :fyyz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 0.0008 0.0055
16 N :fzzz -0.0025 -0.0193 0.0175 -0.0176 -0.0598 0.0000 0.1403
Orbital 8 9 10 11 12 13
1 N :s -0.5975 0.0221 -0.0000 0.0499 0.0000 1.5334
2 N :s -2.6532 -0.3040 -0.0000 0.2600 0.0000 4.7318
3 N :s -0.0157 -2.3485 0.0000 -1.6853 0.0000 -2.1992
4 N :s -0.3239 0.8913 0.0000 -0.0735 -0.0000 -0.5093
5 N :pz -1.2479 1.7887 -0.0000 -0.6060 -0.0000 1.2313
6 N :pz 1.1332 -4.2987 0.0000 1.3112 0.0000 -5.6727
7 N :pz -0.3566 -1.7710 0.0000 -0.4915 -0.0000 -0.3499
8 N :dxx 0.0598 -0.1332 0.2510 0.0753 -0.3101 -0.3118
9 N :dyy 0.0598 -0.1332 -0.2510 0.0753 0.3101 -0.3118
10 N :dzz 0.1900 -0.1190 0.0000 0.1488 0.0000 -0.7116
11 N :dxx 0.3915 -0.6801 -0.1587 -0.1741 0.0896 -0.8079
12 N :dyy 0.3915 -0.6801 0.1587 -0.1741 -0.0896 -0.8079
13 N :dzz 1.1123 1.3553 -0.0000 0.4638 -0.0000 -0.0578
14 N :fxxz -0.1059 0.0658 -0.1726 0.0251 -0.3017 0.6647
15 N :fyyz -0.1059 0.0658 0.1726 0.0251 0.3017 0.6647
16 N :fzzz -0.2080 -0.0568 -0.0000 -0.5547 -0.0000 0.6041
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
2 N :px -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
3 N :px -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
4 N :dxz -0.0446 0.0296 -0.0118 0.0841 -0.0000 -0.6685 0.1545
5 N :dxz -0.0257 -0.0168 1.0424 -0.2216 0.0000 0.7953 -0.2210
6 N :fxxx -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
7 N :fxyy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
8 N :fxzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
Orbital 8
1 N :px 2.8658
2 N :px -2.4832
3 N :px -0.8619
4 N :dxz 0.2119
5 N :dxz 0.6721
6 N :fxxx 0.3447
7 N :fxyy 0.3447
8 N :fxzz -0.6501
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
2 N :py -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
3 N :py -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
4 N :dyz -0.0446 0.0296 -0.0118 0.0841 0.0000 -0.6685 0.1545
5 N :dyz -0.0257 -0.0168 1.0424 -0.2216 -0.0000 0.7953 -0.2210
6 N :fxxy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
7 N :fyyy -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
8 N :fyzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
Orbital 8
1 N :py 2.8658
2 N :py -2.4832
3 N :py -0.8619
4 N :dyz 0.2119
5 N :dyz 0.6721
6 N :fxxy 0.3447
7 N :fyyy 0.3447
8 N :fyzz -0.6501
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0065 -0.5019 0.6203
2 N :dxy 0.5367 0.3174 -0.1791
3 N :fxyz -0.0017 0.3451 0.6034
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7072 -0.0001 0.0095 0.1104 0.0000 -0.0252 0.2500
2 N :s -0.0103 0.5554 0.2857 0.1999 0.0000 -0.4323 1.4288
3 N :s 0.0130 -0.0124 -0.0819 -1.0487 0.0000 -0.0559 -2.4788
4 N :s -0.0030 -0.1522 28.7136 56.7562 0.0000 19.6216 41.1664
5 N :pz -0.0214 0.4050 0.1201 -0.2094 -0.0000 -0.2664 0.4537
6 N :pz 0.0180 -0.0269 0.0666 -1.1385 -0.0000 1.1935 0.5064
7 N :pz 0.0079 0.0633 -7.8397 -12.7539 -0.0000 -4.8530 -8.7504
8 N :dxx -0.0004 0.0015 0.0086 -0.0990 -0.0130 0.0292 -0.1923
9 N :dyy -0.0004 0.0015 0.0086 -0.0990 0.0130 0.0292 -0.1923
10 N :dzz 0.0019 0.0007 -0.0299 -0.1140 -0.0000 -0.0712 -0.3116
11 N :dxx 0.0008 0.0090 -0.1961 -1.1664 -0.7554 -0.4924 -2.2913
12 N :dyy 0.0008 0.0090 -0.1961 -1.1664 0.7554 -0.4924 -2.2913
13 N :dzz 0.0009 0.0029 0.0020 -0.8580 0.0000 0.4804 -1.7178
14 N :fxxz -0.0010 0.0022 -0.0309 -0.0228 0.0911 -0.1282 -0.1504
15 N :fyyz -0.0010 0.0022 -0.0309 -0.0228 -0.0911 -0.1282 -0.1504
16 N :fzzz -0.0011 0.0015 -0.0378 -0.0097 0.0000 -0.1405 -0.0850
Orbital 8 9 10 11 12
1 N :s -0.1459 -0.0000 0.3161 -0.1179 0.1334
2 N :s -0.8523 -0.0000 0.4747 -0.0618 0.0645
3 N :s 2.8367 -0.0000 -5.7510 -2.1247 -5.6647
4 N :s -23.0735 -0.0000 17.0234 -8.9360 20.3993
5 N :pz 1.7956 0.0000 -0.7968 -0.1302 0.8261
6 N :pz -6.1015 0.0000 5.5736 3.6601 10.8919
7 N :pz 4.4973 0.0000 -2.7472 2.1037 -4.4719
8 N :dxx -0.1008 -0.1084 -0.4091 0.2028 -0.1230
9 N :dyy -0.1008 0.1084 -0.4091 0.2028 -0.1230
10 N :dzz 0.8606 0.0000 -0.7287 -0.2720 -1.2383
11 N :dxx 1.7670 0.6223 -2.0006 0.1704 -2.3532
12 N :dyy 1.7670 -0.6223 -2.0006 0.1704 -2.3532
13 N :dzz 1.1705 -0.0000 -2.5655 -0.6776 -2.3909
14 N :fxxz 0.6628 -0.5150 -0.4906 -1.1147 -1.5238
15 N :fyyz 0.6628 0.5150 -0.4906 -1.1147 -1.5238
16 N :fzzz 0.5453 -0.0000 -0.1138 -0.0638 -1.2124
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
2 N :px 0.4412 1.0365 -6.6174 12.0204 0.0000 2.9914 16.6068
3 N :px 2.0543 2.5338 -1.8967 1.6281 0.0000 0.7106 0.5812
4 N :dxz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
5 N :dxz -0.3633 -1.1857 3.8047 -3.7698 -0.0000 -1.9379 -4.0381
6 N :fxxx 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
7 N :fxyy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
8 N :fxzz 0.0285 0.0813 -0.1433 0.1186 0.0000 0.6245 -0.2967
Orbital 8
1 N :px 5.9347
2 N :px -9.7906
3 N :px -1.2407
4 N :dxz -1.6738
5 N :dxz 0.5743
6 N :fxxx 0.8202
7 N :fxyy 0.8202
8 N :fxzz 1.2783
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
2 N :py 0.4412 1.0365 -6.6174 12.0204 -0.0000 2.9914 16.6068
3 N :py 2.0543 2.5338 -1.8967 1.6281 -0.0000 0.7106 0.5812
4 N :dyz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
5 N :dyz -0.3633 -1.1857 3.8047 -3.7698 0.0000 -1.9379 -4.0381
6 N :fxxy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
7 N :fyyy 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
8 N :fyzz 0.0285 0.0813 -0.1433 0.1186 -0.0000 0.6245 -0.2967
Orbital 8
1 N :py 5.9347
2 N :py -9.7906
3 N :py -1.2407
4 N :dyz -1.6738
5 N :dyz 0.5743
6 N :fxxy 0.8202
7 N :fyyy 0.8202
8 N :fyzz 1.2783
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 N :dxy 0.0259 0.2168 1.3139
2 N :dxy 1.5109 -1.2447 0.6328
3 N :fxyz -0.1822 1.0300 -1.3743
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.03 seconds
Date and time (Linux) : Wed Oct 9 09:17:33 2019
Host name : nazare024.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6942
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5108
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster MP2 energy : -107.2271138242788879
Iter. 1: Coupled cluster CC2 energy : -107.2271059683394157
Iter. 2: Coupled cluster CC2 energy : -107.2280565642420669
Iter. 3: Coupled cluster CC2 energy : -107.2281102819301992
Iter. 4: Coupled cluster CC2 energy : -107.2280919465810314
Iter. 5: Coupled cluster CC2 energy : -107.2280923283597787
Iter. 6: Coupled cluster CC2 energy : -107.2280928980579375
Iter. 7: Coupled cluster CC2 energy : -107.2280928957058421
CC2 energy converged to within 0.10D-07 is -107.228092895706
Final 2-norm of the CC vector function: 2.17082026D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total MP2 energy: -107.2271138243
Total CC2 energy: -107.2280928957
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7145198353 19.4430737653
2 0.7395834695 20.1250899450
3 0.8146719663 22.1683518802
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.513573060359235
@@ 1 2 -106.488509426165166
@@ 1 3 -106.413420929399450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7954 %
Double Excitation Contribution : 3.2046 %
||T1||/||T2|| : 5.4959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.399200 |
| 1 1 | 2 2 | 15 | | 0.249016 |
| 5 5 | 1 1 | 41 | | 0.857993 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.051066 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | 0.037420 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.041516 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | 0.037420 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.041516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196769
Printed all double excitations greater than 0.035803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8230 %
Double Excitation Contribution : 3.1770 %
||T1||/||T2|| : 5.5206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.883852 |
| 5 5 | 1 1 | 41 | | 0.401009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.053590 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.063582 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.035720 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.035720 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.039387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0180 %
Double Excitation Contribution : 3.9820 %
||T1||/||T2|| : 4.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.935297 |
| 5 5 | 1 1 | 41 | | -0.213799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.074247 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.050476 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.046739 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.043477 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.045598 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.043477 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.045598 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.039946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039910
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6276228480 17.0784864559
2 0.7069677306 19.2375705405
3 0.7983545584 21.7243326244
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.600470047704803
@@ 1 2 -106.521125165139580
@@ 1 3 -106.429738337305068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5025 %
Double Excitation Contribution (+/-): 0.1659 % / 0.3316 %
||T1||/||T2|| : 14.1424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.649170 |
| 5 5 | 1 1 | 41 | | 0.712346 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.002866 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.003900 |
| 1 1 1 1 | 1 1 2 1 | 14 1 | (-) 92 | -0.004575 |
| 1 1 1 1 | 2 1 2 1 | 15 1 | (-) 106 | -0.003807 |
| 1 1 1 1 | 4 1 2 1 | 17 1 | (-) 137 | -0.003790 |
| 1 1 1 1 | 5 1 2 1 | 18 1 | (+) 154 | 0.003893 |
| 1 1 1 1 | 6 1 2 1 | 19 1 | (-) 172 | -0.003236 |
| 1 1 1 1 | 1 2 2 1 | 14 2 | (-) 93 | 0.003460 |
| 1 1 1 1 | 1 4 2 1 | 14 4 | (-) 95 | 0.005053 |
| 1 1 1 1 | 5 1 2 2 | 18 14 | (-) 167 | -0.009487 |
| 1 1 1 1 | 5 2 2 2 | 18 15 | (-) 168 | -0.003703 |
| 2 1 2 1 | 1 1 1 1 | 27 1 | (+) 352 | 0.003892 |
| 2 1 2 1 | 1 1 1 1 | 27 1 | (-) 352 | 0.004785 |
| 2 1 2 1 | 3 1 1 1 | 29 1 | (-) 407 | 0.003799 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.011569 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.010388 |
| 2 1 2 1 | 3 1 1 2 | 29 14 | (+) 420 | -0.005780 |
| 2 1 2 1 | 3 1 1 2 | 29 14 | (-) 420 | -0.005961 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | -0.005340 |
| 2 1 2 1 | 1 3 1 2 | 27 16 | (+) 367 | -0.003173 |
| 3 1 3 1 | 1 1 1 1 | 34 1 | (+) 562 | 0.003892 |
| 3 1 3 1 | 1 1 1 1 | 34 1 | (-) 562 | 0.004785 |
| 3 1 3 1 | 3 1 1 1 | 36 1 | (-) 631 | 0.003799 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.011569 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.010388 |
| 3 1 3 1 | 3 1 1 2 | 36 14 | (+) 644 | -0.005780 |
| 3 1 3 1 | 3 1 1 2 | 36 14 | (-) 644 | -0.005961 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | -0.005340 |
| 3 1 3 1 | 1 3 1 2 | 34 16 | (+) 577 | 0.003173 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (+) 821 | -0.003630 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | -0.004358 |
| 5 1 5 1 | 4 1 1 1 | 44 1 | (+) 947 | 0.003409 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.012034 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | -0.005545 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (+) 875 | -0.004052 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.009210 |
| 5 1 5 1 | 5 1 1 2 | 45 14 | (-) 1004 | 0.007977 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.009032 |
| 5 1 5 1 | 2 2 1 2 | 42 15 | (-) 876 | -0.003280 |
| 5 1 5 1 | 1 4 1 2 | 41 17 | (+) 837 | 0.004836 |
| 5 1 5 1 | 1 5 1 2 | 41 18 | (-) 838 | 0.008788 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.010329 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (-) 847 | 0.008614 |
| 5 2 5 2 | 1 3 1 1 | 41 29 | (+) 849 | -0.003482 |
| 5 2 5 2 | 1 3 1 1 | 41 29 | (-) 849 | 0.003703 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.010329 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (-) 854 | 0.008614 |
| 5 3 5 3 | 1 3 1 1 | 41 36 | (+) 856 | -0.003482 |
| 5 3 5 3 | 1 3 1 1 | 41 36 | (-) 856 | 0.003703 |
| 5 5 5 5 | 2 1 1 1 | 42 41 | (-) 902 | -0.010282 |
| 5 5 5 5 | 4 1 1 1 | 44 41 | (-) 987 | -0.003054 |
| 5 5 5 5 | 5 1 1 1 | 45 41 | (-) 1031 | 0.007455 |
| 1 2 2 1 | 3 1 1 2 | 17 8 | (-) 1629 | 0.003397 |
| 4 2 3 1 | 1 1 1 2 | 28 8 | (+) 1871 | 0.003173 |
| 4 2 3 1 | 1 1 1 2 | 28 8 | (-) 1871 | 0.003397 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (+) 1958 | 0.004939 |
| 6 2 5 1 | 1 1 1 2 | 31 8 | (-) 1958 | 0.004770 |
| 6 2 5 1 | 2 1 1 2 | 32 8 | (-) 1989 | -0.004450 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 1965 | -0.003789 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (-) 1965 | 0.005526 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (+) 1996 | 0.005364 |
| 6 1 5 2 | 2 1 1 1 | 32 15 | (-) 1996 | -0.004397 |
| 6 1 5 2 | 3 1 1 1 | 33 15 | (+) 2028 | 0.002998 |
| 6 1 5 2 | 1 2 1 1 | 31 16 | (+) 1966 | 0.002872 |
| 6 6 5 5 | 2 1 1 1 | 32 31 | (-) 2012 | -0.003895 |
| 4 3 2 1 | 1 1 1 2 | 15 8 | (+) 2339 | 0.003173 |
| 4 3 2 1 | 1 1 1 2 | 15 8 | (-) 2339 | 0.003397 |
| 1 3 3 1 | 3 1 1 2 | 20 8 | (-) 2424 | -0.003397 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (+) 2699 | 0.004939 |
| 7 3 5 1 | 1 1 1 2 | 31 8 | (-) 2699 | 0.004770 |
| 7 3 5 1 | 2 1 1 2 | 32 8 | (-) 2730 | -0.004450 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 2709 | -0.003789 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (-) 2709 | 0.005526 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (+) 2740 | 0.005364 |
| 7 1 5 3 | 2 1 1 1 | 32 18 | (-) 2740 | -0.004397 |
| 7 1 5 3 | 3 1 1 1 | 33 18 | (+) 2772 | 0.002998 |
| 7 1 5 3 | 1 2 1 1 | 31 19 | (+) 2710 | 0.002872 |
| 7 7 5 5 | 2 1 1 1 | 32 31 | (-) 2753 | -0.003895 |
| 5 5 1 1 | 6 1 2 1 | 20 1 | (+) 3434 | 0.003032 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 3378 | -0.006305 |
| 5 5 1 1 | 5 1 2 2 | 19 15 | (-) 3429 | 0.005568 |
| 5 5 1 1 | 6 1 2 2 | 20 15 | (-) 3448 | 0.004389 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | 0.003690 |
| 6 5 2 1 | 2 1 1 1 | 30 1 | (-) 3679 | -0.004755 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | 0.004074 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | 0.008029 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (+) 3693 | -0.006724 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | (-) 3693 | -0.010171 |
| 6 5 2 1 | 3 1 1 2 | 31 15 | (+) 3723 | -0.003628 |
| 6 5 2 1 | 3 1 1 2 | 31 15 | (-) 3723 | -0.003602 |
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | 0.003690 |
| 7 5 3 1 | 2 1 1 1 | 38 1 | (-) 3947 | -0.004755 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | 0.004074 |
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | 0.008029 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (+) 3961 | -0.006724 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | (-) 3961 | -0.010171 |
| 7 5 3 1 | 3 1 1 2 | 39 15 | (+) 3999 | -0.003628 |
| 7 5 3 1 | 3 1 1 2 | 39 15 | (-) 3999 | -0.003602 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | 0.005452 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | (-) 4293 | -0.004546 |
| 1 5 5 1 | 4 1 1 2 | 48 15 | (-) 4386 | -0.004793 |
| 1 5 5 1 | 5 1 1 2 | 49 15 | (-) 4434 | -0.004609 |
| 1 5 5 1 | 1 2 1 2 | 45 16 | (-) 4249 | 0.005501 |
| 1 5 5 1 | 1 5 1 2 | 45 19 | (-) 4252 | -0.005643 |
| 1 5 5 1 | 1 6 1 2 | 45 20 | (-) 4253 | -0.004243 |
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.006955 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | (-) 4263 | 0.008817 |
| 1 6 5 2 | 1 3 1 1 | 45 31 | (-) 4264 | 0.003021 |
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.006955 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | (-) 4271 | 0.008817 |
| 1 7 5 3 | 1 3 1 1 | 45 39 | (-) 4272 | 0.003021 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.003890 |
| 1 1 5 5 | 4 1 1 1 | 48 45 | (-) 4416 | -0.004781 |
| 1 1 5 5 | 5 1 1 1 | 49 45 | (-) 4464 | -0.004553 |
| 5 6 2 1 | 1 1 1 2 | 17 9 | (-) 5041 | -0.004767 |
| 5 6 2 1 | 1 2 1 2 | 17 10 | (-) 5042 | 0.004895 |
| 2 5 5 2 | 2 1 1 1 | 35 17 | (-) 5508 | 0.003263 |
| 5 7 3 1 | 1 1 1 2 | 20 9 | (-) 5915 | -0.004767 |
| 5 7 3 1 | 1 2 1 2 | 20 10 | (-) 5916 | 0.004895 |
| 3 5 5 3 | 2 1 1 1 | 35 20 | (-) 6331 | 0.003263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7622 %
Double Excitation Contribution (+/-): 0.3647 % / 0.8732 %
||T1||/||T2|| : 8.9324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.726460 |
| 1 1 | 2 2 | 15 | | -0.341421 |
| 5 5 | 1 1 | 41 | | -0.577962 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.031526 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.024191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198758
Printed all double excitations greater than 0.022251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6610 %
Double Excitation Contribution (+/-): 0.3828 % / 0.9562 %
||T1||/||T2|| : 8.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.909184 |
| 5 5 | 1 1 | 41 | | -0.357393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.025385 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.031884 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.025026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023143
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6472158423 17.6116389508
2 0.7060180728 19.2117290374
3 1.0005669637 27.2268120779
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.580877053435799
@@ 2 2 -106.522074822934258
@@ 2 3 -106.227525931974895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0582 %
Double Excitation Contribution : 2.9418 %
||T1||/||T2|| : 5.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.974368 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.036368 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.037696 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.051460 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044952 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.039355 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.043604 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.047947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.977162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 |
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | -0.037624 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.039258 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043304 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039607 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.972836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.051564 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.063493 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.051049 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.045881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035730
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5616697491 15.2838113406
2 0.6916742720 18.8214143636
3 0.9849422758 26.8016426923
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.666423146654125
@@ 2 2 -106.536418623701991
@@ 2 3 -106.243150619875621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1602 % / 0.4872 %
||T1||/||T2|| : 12.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.954034 |
| 6 5 | 2 1 | 32 | | -0.244442 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018603 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.017321 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019788 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.018414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.2849 % / 0.7607 %
||T1||/||T2|| : 9.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.978601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.021497 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.3384 % / 0.7300 %
||T1||/||T2|| : 9.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.950950 |
| 6 5 | 2 1 | 32 | | -0.228277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.021954 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.026593 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (+) 790 | -0.020728 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.024656 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.022120 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.022154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020673
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6472158423 17.6116389508
2 0.7060180728 19.2117290374
3 1.0005669637 27.2268120779
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.580877053435813
@@ 3 2 -106.522074822934201
@@ 3 3 -106.227525931974910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0582 %
Double Excitation Contribution : 2.9418 %
||T1||/||T2|| : 5.7440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.974368 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.036368 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.037696 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.045175 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.039355 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.043604 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.051460 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044952 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.047947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution : 3.4894 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.977162 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.078701 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.043460 |
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | -0.037624 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.045267 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.039607 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043489 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.039258 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8085 %
Double Excitation Contribution : 3.1915 %
||T1||/||T2|| : 5.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.972836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.063493 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.045881 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.051564 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.051049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196783
Printed all double excitations greater than 0.035730
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 8
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5616697491 15.2838113406
2 0.6916742720 18.8214143636
3 0.9849422758 26.8016426923
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.666423146654154
@@ 3 2 -106.536418623701934
@@ 3 3 -106.243150619875635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3526 %
Double Excitation Contribution (+/-): 0.1602 % / 0.4872 %
||T1||/||T2|| : 12.3880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.954034 |
| 7 5 | 2 1 | 32 | | -0.244442 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.017825 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.017321 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019788 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018603 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.018414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9544 %
Double Excitation Contribution (+/-): 0.2849 % / 0.7607 %
||T1||/||T2|| : 9.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.978601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.023548 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.021227 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.022289 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.021688 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.021497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9316 %
Double Excitation Contribution (+/-): 0.3384 % / 0.7300 %
||T1||/||T2|| : 9.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.950950 |
| 7 5 | 2 1 | 32 | | -0.228277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.026593 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.022120 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.022154 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.021954 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.024656 |
| 4 1 1 2 | 3 9 1 1 | 3 23 | (+) 2561 | 0.020728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198929
Printed all double excitations greater than 0.020673
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9965474276 27.1174349351
2 1.0006074054 27.2279125511
3 1.2354731078 33.6189334185
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.231545468135707
@@ 4 2 -106.227485490326472
@@ 4 3 -105.992619787867511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0103 %
Double Excitation Contribution : 2.9897 %
||T1||/||T2|| : 5.6963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.694981 |
| 3 2 | 1 1 | 7 | | 0.694981 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.044548 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.041052 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038760 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.038760 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.041052 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.044548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196988
Printed all double excitations greater than 0.034582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0964 %
Double Excitation Contribution : 2.9036 %
||T1||/||T2|| : 5.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.695398 |
| 3 2 | 1 1 | 7 | | 0.695398 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.038720 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.038720 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.038795 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.038795 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.038720 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.038720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0539 %
Double Excitation Contribution : 2.9461 %
||T1||/||T2|| : 5.7396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.981350 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.044874 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | 5569 | 0.036574 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.040890 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | 5577 | 0.036574 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.040890 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.041590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197032
Printed all double excitations greater than 0.034328
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 4
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9831575899 26.7530789179
2 1.0020156269 27.2662322087
3 1.2188758934 33.1673002407
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.244935305799245
@@ 4 2 -106.226077268780401
@@ 4 3 -106.009217002263455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0791 %
Double Excitation Contribution (+/-): 0.2661 % / 0.6548 %
||T1||/||T2|| : 10.3725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700982 |
| 3 2 | 1 1 | 7 | | 0.700982 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.019216 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.019216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9960 %
Double Excitation Contribution (+/-): 0.2767 % / 0.7273 %
||T1||/||T2|| : 9.9298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.702191 |
| 3 2 | 1 1 | 7 | | 0.702191 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.021341 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.021341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1799 %
Double Excitation Contribution (+/-): 0.2017 % / 0.6184 %
||T1||/||T2|| : 10.9972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.989843 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.019162 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.020318 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.020318 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.020614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018112
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6839500153 18.6112266461
2 0.7218360340 19.6421576578
3 0.7895554993 21.4848980459
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.544142880430428
@@ 5 2 -106.506256861705410
@@ 5 3 -106.438537396428330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9203 %
Double Excitation Contribution : 3.0797 %
||T1||/||T2|| : 5.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.940956 |
| 5 1 | 1 2 | 15 | | 0.234045 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.036673 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.039534 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.039534 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.039472 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.087190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.196896
Printed all double excitations greater than 0.035098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3098 %
Double Excitation Contribution : 3.6902 %
||T1||/||T2|| : 5.1087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.211505 |
| 1 5 | 2 1 | 46 | | 0.501894 |
| 5 1 | 1 2 | 15 | | 0.813030 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049270 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.050586 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.077072 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196275
Printed all double excitations greater than 0.038420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1931 %
Double Excitation Contribution : 3.8069 %
||T1||/||T2|| : 5.0267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.845281 |
| 5 1 | 1 2 | 15 | | -0.468584 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042865 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042777 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042777 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042865 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.074226 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046161 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.042592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.196156
Printed all double excitations greater than 0.039023
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6206237573 16.8880315094
2 0.7051489114 19.1880779542
3 0.7818862455 21.2762070358
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.607469138418580
@@ 5 2 -106.522943984274477
@@ 5 3 -106.446206650169955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4896 %
Double Excitation Contribution (+/-): 0.1400 % / 0.3704 %
||T1||/||T2|| : 13.9616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.850949 |
| 5 1 | 1 2 | 15 | | 0.468761 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014429 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.199489
Printed all double excitations greater than 0.014288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.2622 % / 0.7409 %
||T1||/||T2|| : 9.9341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.469420 |
| 1 5 | 2 1 | 46 | | 0.585841 |
| 5 1 | 1 2 | 15 | | 0.647431 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.026188 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.024335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
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 : 21.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6319 %
Double Excitation Contribution (+/-): 0.3870 % / 0.9812 %
||T1||/||T2|| : 8.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.787202 |
| 5 1 | 1 2 | 15 | | -0.569627 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023393
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6367081390 17.3257097994
2 0.6769710973 18.4213206281
3 1.0458463127 28.4589258393
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.591384756724878
@@ 6 2 -106.551121798389829
@@ 6 3 -106.182246583011164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6538 %
Double Excitation Contribution : 3.3462 %
||T1||/||T2|| : 5.3744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.413451 |
| 6 1 | 1 2 | 9 | | 0.876087 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.042732 |
| 5 1 1 2 | 12 12 1 1 | 12 26 | 1437 | -0.037340 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.038849 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.052155 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1323 %
Double Excitation Contribution : 2.8677 %
||T1||/||T2|| : 5.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.892761 |
| 6 1 | 1 2 | 9 | | -0.395833 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.039249 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.037299 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.037617 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.039713 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.051710 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.036025 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.047675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2380 %
Double Excitation Contribution : 3.7620 %
||T1||/||T2|| : 5.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.968109 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.061848 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054032 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.075132 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056321 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.053571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038792
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5931811886 16.1412812287
2 0.6685906886 18.1932781055
3 1.0346158658 28.1533298338
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.634911707120622
@@ 6 2 -106.559502207151226
@@ 6 3 -106.193477029912216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2008 %
Double Excitation Contribution (+/-): 0.2134 % / 0.5858 %
||T1||/||T2|| : 11.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.246097 |
| 6 1 | 1 2 | 9 | | 0.931198 |
| 6 1 | 2 2 | 10 | | -0.240813 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.019632 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.018396 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.018009 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.021271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.2093 % / 0.6383 %
||T1||/||T2|| : 10.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.960508 |
| 6 1 | 1 2 | 9 | | -0.224689 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.020727 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.019199 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.019499 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.020870 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.027336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8532 %
||T1||/||T2|| : 8.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.937606 |
| 6 1 | 2 2 | 10 | | -0.285532 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.030409 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | (-) 3064 | 0.025897 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.028346 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.024788 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.027246 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.025691 |
| 7 3 1 2 | 4 6 1 1 | 4 12 | (+) 4770 | 0.024199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6367081390 17.3257097994
2 0.6769710973 18.4213206281
3 1.0458463127 28.4589258393
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.591384756724892
@@ 7 2 -106.551121798389786
@@ 7 3 -106.182246583011164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6538 %
Double Excitation Contribution : 3.3462 %
||T1||/||T2|| : 5.3744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.413451 |
| 7 1 | 1 2 | 9 | | 0.876087 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.038849 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.042732 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | 1133 | -0.037340 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.052155 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.049829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196625
Printed all double excitations greater than 0.036585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1323 %
Double Excitation Contribution : 2.8677 %
||T1||/||T2|| : 5.8199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.892761 |
| 7 1 | 1 2 | 9 | | -0.395833 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.039713 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.037617 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.051710 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.037299 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.039249 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.036025 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.047675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2380 %
Double Excitation Contribution : 3.7620 %
||T1||/||T2|| : 5.0578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.968109 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056321 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.053571 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054032 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.061848 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.075132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.196202
Printed all double excitations greater than 0.038792
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5931811886 16.1412812287
2 0.6685906886 18.1932781055
3 1.0346158658 28.1533298338
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.634911707120636
@@ 7 2 -106.559502207151169
@@ 7 3 -106.193477029912188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2008 %
Double Excitation Contribution (+/-): 0.2134 % / 0.5858 %
||T1||/||T2|| : 11.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.246097 |
| 7 1 | 1 2 | 9 | | 0.931198 |
| 7 1 | 2 2 | 10 | | -0.240813 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.018396 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.019632 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.018009 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.021271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1524 %
Double Excitation Contribution (+/-): 0.2093 % / 0.6383 %
||T1||/||T2|| : 10.8154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.960508 |
| 7 1 | 1 2 | 9 | | -0.224689 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.020870 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.019499 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.019199 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.020727 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.027336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199151
Printed all double excitations greater than 0.018414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7712 %
Double Excitation Contribution (+/-): 0.3756 % / 0.8532 %
||T1||/||T2|| : 8.9655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.937606 |
| 7 1 | 2 2 | 10 | | -0.285532 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.024788 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.027246 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.025691 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (+) 4139 | -0.024199 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | (-) 4139 | 0.025897 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.030409 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.028346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022170
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9223915090 25.0995497424
2 0.9252320868 25.1768457986
3 1.2084522890 32.8836595351
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.305701386744346
@@ 8 2 -106.302860808856238
@@ 8 3 -106.019640606717033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5313 %
Double Excitation Contribution : 2.4687 %
||T1||/||T2|| : 6.2855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.675299 |
| 7 2 | 1 1 | 7 | | 0.675299 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.035831 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.035831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.197516
Printed all double excitations greater than 0.031424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2632 %
Double Excitation Contribution : 2.7368 %
||T1||/||T2|| : 5.9615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.678145 |
| 7 2 | 1 1 | 7 | | 0.678145 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.036383 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | -0.036383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.033086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4826 %
Double Excitation Contribution : 2.5174 %
||T1||/||T2|| : 6.2228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.985295 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.035823 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.040506 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.035823 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.040506 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.043105 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.033524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031733
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8959984469 24.3813579897
2 0.9228912603 25.1131486671
3 1.1882918319 32.3350655908
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.332094448823113
@@ 8 2 -106.305201635440199
@@ 8 3 -106.039801063828492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2604 %
Double Excitation Contribution (+/-): 0.2161 % / 0.5235 %
||T1||/||T2|| : 11.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669438 |
| 6 3 | 2 1 | 16 | | -0.205656 |
| 7 2 | 1 1 | 7 | | 0.669438 |
| 7 2 | 2 1 | 8 | | -0.205656 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004535 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003523 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003544 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004319 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | 0.003743 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004319 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003544 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004535 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011316 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | -0.003523 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007374 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004364 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003561 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003441 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008277 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005089 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004345 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.003798 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006391 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.004927 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005156 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.006841 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.004654 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010827 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.003441 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005863 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006291 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004300 |
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.003577 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.003599 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004364 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003561 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003441 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.004654 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004345 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.003798 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006391 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.004927 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008277 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005089 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005156 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.006841 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010827 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.003441 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006291 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004300 |
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.003577 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005863 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003599 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005302 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004596 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004093 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004408 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006117 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005041 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016699 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.005842 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006733 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.011349 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013196 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.008583 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011033 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.014430 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004756 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007033 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.003512 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005742 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007296 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006344 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007037 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004171 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.013040 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007123 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.003789 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.006526 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005035 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003932 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005055 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004235 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005035 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005302 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004596 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004093 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004408 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006117 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005041 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011316 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.014430 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004756 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007374 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007033 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011349 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013196 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008583 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011033 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.003512 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016699 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.005842 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006733 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013040 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005742 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007296 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006344 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007037 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004171 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007123 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003789 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006526 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003932 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005055 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004235 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.003743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.003440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0852 %
Double Excitation Contribution (+/-): 0.2569 % / 0.6579 %
||T1||/||T2|| : 10.4071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.680568 |
| 7 2 | 1 1 | 7 | | -0.680568 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004305 |
| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | -0.004496 |
| 5 3 1 2 | 11 6 2 1 | 25 12 | (-) 652 | 0.004120 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | (-) 659 | -0.003853 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | (-) 665 | -0.003879 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | -0.003881 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004541 |
| 5 2 1 3 | 3 3 1 1 | 3 16 | (+) 858 | -0.004060 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (+) 859 | -0.004417 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | -0.004541 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003881 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | 0.004305 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | 0.004496 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011789 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | (-) 836 | 0.003853 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | -0.008093 |
| 1 2 5 3 | 1 2 1 1 | 45 15 | (-) 843 | -0.004120 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | (-) 849 | 0.003879 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004500 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.006695 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005088 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.014495 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007026 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.006982 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006695 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005088 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | -0.005823 |
| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | 0.004510 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | 0.010743 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.010064 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.005823 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.008109 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | 0.011285 |
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | 0.005133 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | -0.006379 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | 0.004441 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (+) 2466 | -0.004211 |
| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | 0.005133 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | -0.003849 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004500 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.014495 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | -0.007026 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006982 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | 0.006695 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | 0.005088 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | 0.006695 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | -0.005088 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | 0.010064 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | -0.008109 |
| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | -0.004510 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (+) 3646 | 0.004211 |
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | -0.005133 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011285 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006379 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004441 |
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | -0.005133 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.003849 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | 0.005570 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | -0.004803 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | 0.004305 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | 0.004496 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | 0.006390 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | -0.005256 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017504 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | -0.006050 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | -0.007020 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | -0.011992 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | 0.014098 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | -0.008963 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | 0.011612 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015766 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | -0.005784 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | -0.007434 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | -0.005909 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | 0.007551 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | 0.006639 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | -0.007398 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | 0.004311 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | 0.013859 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | -0.007617 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | -0.003879 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | -0.006722 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | 0.005345 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | -0.004340 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | 0.005403 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | 0.004637 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005345 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005570 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004803 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004305 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004496 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006390 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005256 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011789 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015766 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005784 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008093 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007434 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.011992 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.014098 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.008963 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011612 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.017504 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006050 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007020 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.013859 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005909 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007551 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006639 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007398 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004311 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007617 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.003879 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.006722 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004340 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005403 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.004637 |
| 7 3 2 3 | 6 1 1 1 | 12 34 | (+) 5188 | -0.004060 |
| 7 3 2 3 | 7 1 1 1 | 13 34 | (+) 5189 | -0.004417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.003826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3114 %
Double Excitation Contribution (+/-): 0.1567 % / 0.5319 %
||T1||/||T2|| : 12.0092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.986315 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 6 2 1 | 21 12 | (-) 648 | 0.017477 |
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.019754 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | (-) 832 | 0.017477 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.019754 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.018053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.016597
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -107.2280928957058421
Iter. 1: Coupled cluster CCSD energy : -107.2362558957243976
Iter. 2: Coupled cluster CCSD energy : -107.2398866736023848
Iter. 3: Coupled cluster CCSD energy : -107.2398404147805877
Iter. 4: Coupled cluster CCSD energy : -107.2398442232822049
Iter. 5: Coupled cluster CCSD energy : -107.2398487637732529
Iter. 6: Coupled cluster CCSD energy : -107.2398484465211226
Iter. 7: Coupled cluster CCSD energy : -107.2398485530909085
Iter. 8: Coupled cluster CCSD energy : -107.2398485555943921
CCSD energy converged to within 0.10D-07 is -107.239848555594
Final 2-norm of the CC vector function: 1.03030007D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2280928957
Total CCSD energy: -107.2398485556
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7141160755 19.4320869021
2 0.7370070736 20.0549826439
3 0.8154261051 22.1888730397
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.525732480051545
@@ 1 2 -106.502841482039955
@@ 1 3 -106.424422450529818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0120 %
Double Excitation Contribution : 3.9880 %
||T1||/||T2|| : 4.9066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.343048 |
| 1 1 | 2 2 | 15 | | 0.268768 |
| 5 5 | 1 1 | 41 | | 0.870369 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046356 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.043961 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.059347 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.043573 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.043573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195971
Printed all double excitations greater than 0.039940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9248 %
Double Excitation Contribution : 4.0752 %
||T1||/||T2|| : 4.8516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.899534 |
| 5 5 | 1 1 | 41 | | 0.347939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.060714 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.074524 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.040958 |
| 1 6 5 2 | 1 2 1 1 | 45 30 | 4263 | -0.040496 |
| 1 7 5 3 | 1 2 1 1 | 45 38 | 4271 | -0.040496 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195882
Printed all double excitations greater than 0.040374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3372 %
Double Excitation Contribution : 4.6628 %
||T1||/||T2|| : 4.5218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.923852 |
| 5 5 | 1 1 | 41 | | -0.238966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.084866 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.052614 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.049276 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.045640 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.049271 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.045640 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.049271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043187
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6262898266 17.0422130990
2 0.7070542152 19.2399239075
3 0.7997650058 21.7627128510
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.613558728971071
@@ 1 2 -106.532794340380406
@@ 1 3 -106.440083549776773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3678 %
Double Excitation Contribution (+/-): 0.1875 % / 0.4448 %
||T1||/||T2|| : 12.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.652835 |
| 5 5 | 1 1 | 41 | | 0.707391 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.018118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199367
Printed all double excitations greater than 0.015902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6187 %
Double Excitation Contribution (+/-): 0.3255 % / 1.0557 %
||T1||/||T2|| : 8.4497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.719841 |
| 1 1 | 2 2 | 15 | | -0.366972 |
| 5 5 | 1 1 | 41 | | -0.569119 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.036013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198614
Printed all double excitations greater than 0.023505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5477 %
Double Excitation Contribution (+/-): 0.3175 % / 1.1349 %
||T1||/||T2|| : 8.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.896993 |
| 5 5 | 1 1 | 41 | | -0.378258 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.026153 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.039236 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | (-) 4308 | 0.024537 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | (-) 4316 | 0.024537 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024103
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6446295999 17.5412637150
2 0.7032639409 19.1367852981
3 0.9971275616 27.1332211847
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.595218955730616
@@ 2 2 -106.536584614649556
@@ 2 3 -106.242720994007215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9947 %
Double Excitation Contribution : 4.0053 %
||T1||/||T2|| : 4.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.968106 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043055 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.045299 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.062444 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051879 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.042491 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.047488 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6589 %
Double Excitation Contribution : 4.3411 %
||T1||/||T2|| : 4.6942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.972235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.042993 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.048331 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.043763 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8619 %
Double Excitation Contribution : 4.1381 %
||T1||/||T2|| : 4.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.968165 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057256 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.061222 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.046441 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.051605 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.041597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040684
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5603123497 15.2468746251
2 0.6885926421 18.7375589481
3 0.9816729218 26.7126790438
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.679536205901812
@@ 2 2 -106.551255913504207
@@ 2 3 -106.258175633786621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.1450 % / 0.6718 %
||T1||/||T2|| : 11.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.951364 |
| 6 5 | 2 1 | 32 | | -0.245680 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.020320 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.020021 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.022708 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.022532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution (+/-): 0.2709 % / 0.9856 %
||T1||/||T2|| : 8.8650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.976286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.022638 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.024195 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.3162 % / 0.9532 %
||T1||/||T2|| : 8.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.952638 |
| 6 5 | 2 1 | 32 | | -0.219869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.022746 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.025127 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.023075 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.026146 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022534
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6446295999 17.5412637150
2 0.7032639409 19.1367852981
3 0.9971275616 27.1332211847
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.595218955730630
@@ 3 2 -106.536584614649556
@@ 3 3 -106.242720994007215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9947 %
Double Excitation Contribution : 4.0053 %
||T1||/||T2|| : 4.8956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.968106 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043055 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.045299 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.056427 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.042491 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.047488 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.062444 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051879 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195954
Printed all double excitations greater than 0.040027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6589 %
Double Excitation Contribution : 4.3411 %
||T1||/||T2|| : 4.6942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.972235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.090235 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.052028 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.042364 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.043763 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048462 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.042993 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.195611
Printed all double excitations greater than 0.041671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8619 %
Double Excitation Contribution : 4.1381 %
||T1||/||T2|| : 4.8131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.968165 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.061222 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.051605 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057256 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.046441 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044682 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.041597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195818
Printed all double excitations greater than 0.040684
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5603123497 15.2468746251
2 0.6885926421 18.7375589481
3 0.9816729218 26.7126790438
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.679536205901826
@@ 3 2 -106.551255913504207
@@ 3 3 -106.258175633786635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1831 %
Double Excitation Contribution (+/-): 0.1450 % / 0.6718 %
||T1||/||T2|| : 11.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.951364 |
| 7 5 | 2 1 | 32 | | -0.245680 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.021368 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.020021 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.022708 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.020320 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.022532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7435 %
Double Excitation Contribution (+/-): 0.2709 % / 0.9856 %
||T1||/||T2|| : 8.8650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.976286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.027870 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.026784 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.026478 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.024296 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.022638 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.024195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.3162 % / 0.9532 %
||T1||/||T2|| : 8.8191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.952638 |
| 7 5 | 2 1 | 32 | | -0.219869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.025127 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.026146 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.022746 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.023075 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.030164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022534
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9915546734 26.9815751832
2 0.9946150206 27.0648514653
3 1.2191019382 33.1734512318
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.248293882189543
@@ 4 2 -106.245233535039262
@@ 4 3 -106.020746617382017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1355 %
Double Excitation Contribution : 3.8645 %
||T1||/||T2|| : 4.9877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.691782 |
| 3 2 | 1 1 | 7 | | 0.691782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.043559 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.040308 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042539 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.042539 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.040308 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.043559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196097
Printed all double excitations greater than 0.039317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0783 %
Double Excitation Contribution : 3.9217 %
||T1||/||T2|| : 4.9497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.691646 |
| 3 2 | 1 1 | 7 | | 0.691646 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.042060 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.042060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.196039
Printed all double excitations greater than 0.039606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1998 %
Double Excitation Contribution : 13.8002 %
||T1||/||T2|| : 2.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.925787 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.186279 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.198988 |
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.086781 |
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.086781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.185688
Printed all double excitations greater than 0.074297
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9778697794 26.6091902755
2 0.9961930932 27.1077930057
3 1.2109889593 32.9526858455
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.261978776159040
@@ 4 2 -106.243655462419895
@@ 4 3 -106.028859596296158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8461 %
Double Excitation Contribution (+/-): 0.2612 % / 0.8927 %
||T1||/||T2|| : 9.2556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.700155 |
| 3 2 | 1 1 | 7 | | 0.700155 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021937 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7471 %
Double Excitation Contribution (+/-): 0.2686 % / 0.9843 %
||T1||/||T2|| : 8.8779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.701212 |
| 3 2 | 1 1 | 7 | | 0.701212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.008134 |
| 3 2 1 1 | 1 1 2 1 | 8 1 | (-) 8 | -0.005245 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (+) 267 | -0.005485 |
| 3 2 1 1 | 1 1 1 2 | 1 8 | (-) 267 | -0.005245 |
| 3 2 1 1 | 2 1 2 2 | 9 8 | (-) 275 | -0.004787 |
| 3 2 1 1 | 1 2 2 2 | 8 9 | (-) 312 | -0.004787 |
| 4 2 2 1 | 3 1 1 1 | 17 1 | (-) 17 | -0.007515 |
| 4 2 2 1 | 1 1 1 2 | 15 8 | (-) 281 | 0.004807 |
| 4 2 2 1 | 2 1 1 2 | 16 8 | (-) 282 | -0.005160 |
| 1 2 3 1 | 4 1 1 1 | 21 1 | (-) 21 | -0.005729 |
| 1 2 3 1 | 11 1 1 1 | 28 1 | (-) 28 | -0.007515 |
| 1 2 3 1 | 12 1 1 1 | 29 1 | (-) 29 | 0.005729 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (+) 31 | 0.006316 |
| 7 2 5 1 | 1 1 1 1 | 31 1 | (-) 31 | -0.010386 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (+) 32 | -0.005899 |
| 7 2 5 1 | 2 1 1 1 | 32 1 | (-) 32 | 0.011024 |
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.014421 |
| 7 2 5 1 | 2 1 1 2 | 32 8 | (-) 298 | 0.011557 |
| 3 1 1 2 | 1 1 1 1 | 1 15 | (-) 533 | -0.007515 |
| 3 1 1 2 | 1 2 1 1 | 1 16 | (-) 571 | 0.005729 |
| 3 1 1 2 | 1 4 2 1 | 8 18 | (-) 654 | 0.004807 |
| 3 1 1 2 | 1 5 2 1 | 8 19 | (-) 692 | -0.005160 |
| 3 1 1 2 | 1 6 1 1 | 1 20 | (-) 723 | 0.007515 |
| 3 1 1 2 | 1 10 1 1 | 1 24 | (-) 875 | 0.005729 |
| 4 1 2 2 | 3 6 1 1 | 17 20 | (-) 739 | -0.004684 |
| 1 1 3 2 | 11 1 1 1 | 28 15 | (-) 560 | 0.004684 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (+) 677 | -0.009225 |
| 7 1 5 2 | 1 4 1 1 | 31 18 | (-) 677 | 0.012625 |
| 7 1 5 2 | 2 4 1 1 | 32 18 | (-) 678 | -0.006234 |
| 7 1 5 2 | 1 5 1 1 | 31 19 | (+) 715 | 0.006708 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (+) 1141 | -0.006316 |
| 3 6 1 5 | 1 1 1 1 | 1 31 | (-) 1141 | -0.010386 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.014421 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (+) 1179 | 0.005899 |
| 3 6 1 5 | 1 2 1 1 | 1 32 | (-) 1179 | 0.011024 |
| 3 6 1 5 | 1 2 2 1 | 8 32 | (-) 1186 | 0.011557 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (+) 1155 | 0.009225 |
| 4 6 2 5 | 1 1 1 1 | 15 31 | (-) 1155 | 0.012625 |
| 4 6 2 5 | 2 1 1 1 | 16 31 | (+) 1156 | -0.006708 |
| 4 6 2 5 | 1 2 1 1 | 15 32 | (-) 1193 | -0.006234 |
| 4 1 1 1 | 1 2 2 1 | 4 2 | (-) 1471 | -0.005750 |
| 4 1 1 1 | 2 9 2 1 | 5 9 | (-) 1633 | -0.005352 |
| 4 1 1 1 | 3 2 1 2 | 3 15 | (-) 1769 | -0.005433 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (+) 1770 | -0.004681 |
| 4 1 1 1 | 1 2 2 2 | 4 15 | (-) 1770 | 0.004575 |
| 4 1 1 1 | 2 2 2 2 | 5 15 | (-) 1771 | -0.005750 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (+) 1772 | -0.006573 |
| 4 1 1 1 | 3 2 2 2 | 6 15 | (-) 1772 | 0.005124 |
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | 0.020440 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (+) 1813 | 0.005551 |
| 4 1 1 1 | 1 4 1 2 | 1 17 | (-) 1813 | -0.006967 |
| 3 1 2 1 | 5 2 1 1 | 11 2 | (-) 1478 | 0.005750 |
| 3 1 2 1 | 6 9 1 1 | 12 9 | (-) 1640 | 0.005352 |
| 3 1 2 1 | 1 3 1 2 | 7 16 | (-) 1796 | 0.006492 |
| 3 1 2 1 | 2 3 1 2 | 8 16 | (-) 1797 | 0.007684 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | (-) 1802 | 0.016799 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (+) 1782 | 0.012608 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021956 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (+) 1783 | 0.010512 |
| 2 1 3 1 | 4 2 1 2 | 17 15 | (-) 1783 | -0.011000 |
| 2 1 3 1 | 5 2 1 2 | 18 15 | (-) 1784 | -0.005352 |
| 2 1 3 1 | 6 2 1 2 | 19 15 | (-) 1785 | -0.006002 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (+) 1786 | -0.007245 |
| 2 1 3 1 | 7 2 1 2 | 20 15 | (-) 1786 | 0.009123 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (+) 1804 | -0.009451 |
| 2 1 3 1 | 2 3 1 2 | 15 16 | (-) 1804 | 0.007775 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (+) 1809 | 0.014157 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.020037 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (+) 1810 | -0.007838 |
| 8 1 5 1 | 1 3 1 2 | 21 16 | (-) 1810 | 0.011714 |
| 8 1 5 1 | 2 3 1 2 | 22 16 | (-) 1811 | 0.004847 |
| 8 1 5 1 | 3 3 1 2 | 23 16 | (-) 1812 | 0.007693 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (+) 2160 | -0.012608 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021956 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (+) 2161 | -0.010512 |
| 4 2 1 2 | 1 6 2 1 | 4 32 | (-) 2161 | 0.011000 |
| 4 2 1 2 | 2 6 2 1 | 5 32 | (-) 2162 | -0.005352 |
| 4 2 1 2 | 3 6 2 1 | 6 32 | (-) 2163 | 0.006002 |
| 4 2 1 2 | 1 7 1 1 | 1 33 | (-) 2181 | -0.006492 |
| 4 2 1 2 | 2 7 1 1 | 2 33 | (-) 2182 | -0.007684 |
| 3 2 2 2 | 7 5 1 1 | 13 31 | (-) 2147 | 0.005433 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (+) 2164 | 0.007245 |
| 3 2 2 2 | 1 6 1 1 | 7 32 | (-) 2164 | -0.009123 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (+) 2187 | -0.014157 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | 0.020037 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (+) 2188 | 0.007838 |
| 3 2 2 2 | 2 7 1 1 | 8 33 | (-) 2188 | -0.011714 |
| 3 2 2 2 | 3 7 1 1 | 9 33 | (-) 2189 | 0.004847 |
| 3 2 2 2 | 4 7 1 1 | 10 33 | (-) 2190 | -0.007693 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (+) 2191 | -0.005551 |
| 3 2 2 2 | 5 7 1 1 | 11 33 | (-) 2191 | 0.006967 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (+) 2148 | 0.004681 |
| 2 2 3 2 | 1 5 1 1 | 14 31 | (-) 2148 | -0.004575 |
| 2 2 3 2 | 2 5 1 1 | 15 31 | (-) 2149 | -0.005750 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (+) 2150 | 0.006573 |
| 2 2 3 2 | 3 5 1 1 | 16 31 | (-) 2150 | -0.005124 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | (-) 2173 | -0.016799 |
| 2 2 3 2 | 5 6 1 1 | 18 32 | (-) 2175 | -0.007775 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | -0.020440 |
| 3 3 2 3 | 3 4 1 1 | 9 37 | (+) 2281 | -0.009451 |
| 4 5 1 5 | 3 9 1 1 | 3 49 | (-) 2551 | -0.004847 |
| 3 5 2 5 | 4 9 1 1 | 10 49 | (-) 2558 | 0.004847 |
| 3 6 5 1 | 1 2 1 1 | 34 2 | (-) 2760 | 0.004872 |
| 3 6 5 1 | 1 1 1 2 | 34 9 | (-) 3040 | -0.013600 |
| 3 6 5 1 | 1 2 1 2 | 34 10 | (-) 3080 | 0.012073 |
| 7 2 1 5 | 2 1 1 1 | 2 34 | (-) 4008 | 0.004872 |
| 7 2 1 5 | 1 1 2 1 | 9 34 | (-) 4015 | -0.013600 |
| 7 2 1 5 | 2 1 2 1 | 10 34 | (-) 4016 | 0.012073 |
| 3 2 5 5 | 2 1 1 1 | 35 34 | (-) 4041 | -0.007108 |
| 3 2 5 5 | 1 2 1 1 | 34 35 | (-) 4080 | -0.007108 |
| 8 5 1 1 | 2 2 2 2 | 5 16 | (+) 4666 | 0.004766 |
| 7 5 2 1 | 6 4 1 2 | 12 18 | (-) 4723 | -0.004905 |
| 7 6 2 2 | 3 8 1 1 | 9 36 | (+) 5170 | 0.004766 |
| 7 6 2 2 | 4 8 1 1 | 10 36 | (-) 5171 | 0.004905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198743
Printed all double excitations greater than 0.004477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7734 %
Double Excitation Contribution (+/-): 0.2169 % / 1.0097 %
||T1||/||T2|| : 8.9735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.988034 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.024621 |
| 7 1 2 5 | 2 8 1 1 | 8 52 | (-) 5569 | -0.022448 |
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.024030 |
| 6 1 3 5 | 2 8 1 1 | 16 52 | (-) 5577 | -0.022448 |
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.024030 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.026338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022151
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6811905234 18.5361370528
2 0.7202355025 19.5986049811
3 0.7914586887 21.5366864654
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.558658032181199
@@ 5 2 -106.519613053059331
@@ 5 3 -106.448389866861632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7264 %
Double Excitation Contribution : 4.2736 %
||T1||/||T2|| : 4.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.924883 |
| 5 1 | 1 2 | 15 | | 0.265580 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.045846 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.054897 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.100844 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.041690 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.041690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3460 %
Double Excitation Contribution : 4.6540 %
||T1||/||T2|| : 4.5262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.238261 |
| 1 5 | 2 1 | 46 | | 0.530543 |
| 5 1 | 1 2 | 15 | | 0.781191 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.055683 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.055796 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083338 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.054747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195291
Printed all double excitations greater than 0.043146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4333 %
Double Excitation Contribution : 4.5667 %
||T1||/||T2|| : 4.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.819430 |
| 5 1 | 1 2 | 15 | | -0.499750 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.044819 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.042782 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.042782 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.044819 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.086768 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046998 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.047381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042740
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6193445948 16.8532237262
2 0.7038657388 19.1531610515
3 0.7842229329 21.3397915341
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.620503960839088
@@ 5 2 -106.535982816765184
@@ 5 3 -106.455625622670496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3528 %
Double Excitation Contribution (+/-): 0.1303 % / 0.5169 %
||T1||/||T2|| : 12.3895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.848270 |
| 5 1 | 1 2 | 15 | | 0.472260 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.016140 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.016140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.016090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8290 %
Double Excitation Contribution (+/-): 0.2161 % / 0.9550 %
||T1||/||T2|| : 9.1867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.466703 |
| 1 5 | 2 1 | 46 | | 0.603689 |
| 5 1 | 1 2 | 15 | | 0.631455 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.027597 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.026286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.021643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5136 %
Double Excitation Contribution (+/-): 0.3171 % / 1.1693 %
||T1||/||T2|| : 8.1410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.770380 |
| 5 1 | 1 2 | 15 | | -0.585766 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.033874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024384
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6337360365 17.2448347779
2 0.6752816391 18.3753481323
3 1.0439783528 28.4080960645
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.606112519057660
@@ 6 2 -106.564566916462766
@@ 6 3 -106.195870202809189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6183 %
Double Excitation Contribution : 4.3817 %
||T1||/||T2|| : 4.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.438070 |
| 6 1 | 1 2 | 9 | | 0.858368 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051319 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044320 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.065166 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052645 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.042469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution : 3.7266 %
||T1||/||T2|| : 5.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.876830 |
| 6 1 | 1 2 | 9 | | -0.417669 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.042626 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.039730 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.040260 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.042906 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.052133 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.045620 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.041877 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.054269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2649 %
Double Excitation Contribution : 4.7351 %
||T1||/||T2|| : 4.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.958794 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.054580 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.045480 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.081565 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.046307 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.056880 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.052962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043521
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915198627 16.0960742515
2 0.6659357564 18.1210337256
3 1.0333542531 28.1189996064
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.648328692902780
@@ 6 2 -106.573912799228310
@@ 6 3 -106.206494302483392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1890 % / 0.7612 %
||T1||/||T2|| : 10.2101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.256423 |
| 6 1 | 1 2 | 9 | | 0.927000 |
| 6 1 | 2 2 | 10 | | -0.243117 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.022844 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.020315 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.020109 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.021177 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.025064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9236 %
Double Excitation Contribution (+/-): 0.1772 % / 0.8992 %
||T1||/||T2|| : 9.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.957053 |
| 6 1 | 1 2 | 9 | | -0.230929 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.022983 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.020925 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.021440 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.023029 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.021226 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.037359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6026 %
Double Excitation Contribution (+/-): 0.3145 % / 1.0829 %
||T1||/||T2|| : 8.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.933900 |
| 6 1 | 2 2 | 10 | | -0.291729 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.027065 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.029991 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.032586 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.028919 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.026543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023642
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6337360365 17.2448347779
2 0.6752816391 18.3753481323
3 1.0439783528 28.4080960645
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.606112519057689
@@ 7 2 -106.564566916462780
@@ 7 3 -106.195870202809147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6183 %
Double Excitation Contribution : 4.3817 %
||T1||/||T2|| : 4.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.438070 |
| 7 1 | 1 2 | 9 | | 0.858368 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044320 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051319 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.065166 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052645 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.042469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.195569
Printed all double excitations greater than 0.041865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution : 3.7266 %
||T1||/||T2|| : 5.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.876830 |
| 7 1 | 1 2 | 9 | | -0.417669 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.042906 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.040260 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.052133 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.039730 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.042626 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.045620 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.041877 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.054269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2649 %
Double Excitation Contribution : 4.7351 %
||T1||/||T2|| : 4.4854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.958794 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.047678 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.046307 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.056880 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.052962 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.045480 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.054580 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.081565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043521
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915198627 16.0960742515
2 0.6659357564 18.1210337256
3 1.0333542531 28.1189996064
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.648328692902794
@@ 7 2 -106.573912799228296
@@ 7 3 -106.206494302483378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0499 %
Double Excitation Contribution (+/-): 0.1890 % / 0.7612 %
||T1||/||T2|| : 10.2101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.256423 |
| 7 1 | 1 2 | 9 | | 0.927000 |
| 7 1 | 2 2 | 10 | | -0.243117 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.020315 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.020109 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.022844 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.021177 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.025064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199048
Printed all double excitations greater than 0.019495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9236 %
Double Excitation Contribution (+/-): 0.1772 % / 0.8992 %
||T1||/||T2|| : 9.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.957053 |
| 7 1 | 1 2 | 9 | | -0.230929 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.023029 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.021440 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.020925 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.022983 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.021226 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.037359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020750
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6026 %
Double Excitation Contribution (+/-): 0.3145 % / 1.0829 %
||T1||/||T2|| : 8.4001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.933900 |
| 7 1 | 2 2 | 10 | | -0.291729 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.032586 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.028919 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.026543 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.027065 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.029991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023642
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9197630832 25.0280266387
2 0.9199810344 25.0339573925
3 1.2005338103 32.6681867678
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.320085472408834
@@ 8 2 -106.319867521211350
@@ 8 3 -106.039314745344370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0290 %
Double Excitation Contribution : 2.9710 %
||T1||/||T2|| : 5.7148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.672326 |
| 7 2 | 1 1 | 7 | | 0.672326 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | -0.010868 |
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | 0.007536 |
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | -0.011155 |
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | -0.008169 |
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.007842 |
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | 0.010508 |
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | -0.008169 |
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | -0.010878 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | 675 | 0.007356 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | -0.009899 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | 0.009899 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | 866 | -0.007356 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | 0.010868 |
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | -0.007536 |
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | 0.011155 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.007842 |
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | -0.010508 |
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | 0.008169 |
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | 0.008169 |
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | 0.010878 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.008176 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.007626 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | -0.007269 |
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | -0.007457 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.007602 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | -0.018683 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | 0.011955 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | 0.007702 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | -0.007445 |
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | 0.014234 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | 0.014427 |
| 6 3 1 1 | 2 3 1 2 | 2 10 | 1673 | -0.007545 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | -0.014956 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | 0.018683 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | 0.011955 |
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | -0.007702 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | -0.011113 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | 0.018434 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | -0.014234 |
| 2 3 5 1 | 4 2 1 2 | 37 9 | 1668 | 0.007545 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | 0.008012 |
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | -0.009449 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | 0.015646 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | -0.009589 |
| 5 1 2 3 | 1 2 1 1 | 17 19 | 2048 | 0.007312 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | 2053 | -0.007312 |
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | -0.015646 |
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | 0.009589 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | 0.011687 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.008176 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.007626 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | 0.007269 |
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | 0.007457 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.007602 |
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | -0.007702 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | 0.014234 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | 0.014234 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | -0.014427 |
| 7 2 1 1 | 2 3 2 2 | 10 10 | 3201 | -0.007545 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | 0.014956 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | 0.018683 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | 0.011955 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | 0.018683 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | -0.011955 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | 0.011113 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | -0.018434 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | -0.007702 |
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | 0.007445 |
| 3 2 5 1 | 6 2 1 2 | 39 9 | 3190 | -0.007545 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | 3684 | -0.007312 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | -0.008012 |
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | 0.009449 |
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | -0.015646 |
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | 0.009589 |
| 5 1 3 2 | 5 8 1 1 | 24 22 | 3695 | -0.007312 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | -0.015646 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | 0.009589 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | -0.011687 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | -0.007299 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | 0.010868 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | -0.008848 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | 0.007536 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.033934 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | -0.015155 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | -0.012930 |
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | -0.008169 |
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007457 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.028102 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | 0.023794 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.026468 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | -0.009941 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | -0.013024 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | 0.008169 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | 0.011155 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | 0.015698 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | -0.015228 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | 0.008550 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | 0.029687 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | -0.015184 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | -0.010878 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | -0.015976 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | 0.010777 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | 0.009932 |
| 6 1 3 1 | 5 4 1 2 | 19 17 | 4770 | 0.007625 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | -0.010777 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | 0.007299 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | 0.010868 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | 0.008848 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | 0.007536 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.026468 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | 0.009941 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | 0.013024 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | -0.008169 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | -0.028102 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | -0.023794 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | 0.011155 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.033934 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | 0.015155 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | 0.012930 |
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | 0.008169 |
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007457 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | -0.029687 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | -0.015698 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | 0.015228 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | -0.008550 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | 0.015184 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | -0.010878 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | 0.015976 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | -0.009932 |
| 8 3 1 3 | 1 2 1 1 | 1 35 | 5202 | -0.007625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197007
Printed all double excitations greater than 0.006895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1108 %
Double Excitation Contribution : 3.8892 %
||T1||/||T2|| : 4.9711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.672630 |
| 7 2 | 1 1 | 7 | | 0.672630 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.053076 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.053076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3529 %
Double Excitation Contribution : 4.6471 %
||T1||/||T2|| : 4.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.974131 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.045452 |
| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.045452 |
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.051695 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.055694 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.055694 |
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.048105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195298
Printed all double excitations greater than 0.043114
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8935184223 24.3138730870
2 0.9168594537 24.9490148624
3 1.1774844258 32.0409811109
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.346330133325949
@@ 8 2 -106.322989101848336
@@ 8 3 -106.062364129824090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1724 %
Double Excitation Contribution (+/-): 0.1874 % / 0.6402 %
||T1||/||T2|| : 10.9466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667851 |
| 6 3 | 2 1 | 16 | | -0.210046 |
| 7 2 | 1 1 | 7 | | 0.667851 |
| 7 2 | 2 1 | 8 | | -0.210046 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004262 |
| 1 3 5 2 | 4 6 1 1 | 48 12 | (-) 675 | 0.003746 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004589 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004589 |
| 5 2 1 3 | 11 3 1 1 | 11 16 | (-) 866 | 0.003746 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004262 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.009115 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006272 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004091 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.003725 |
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.003731 |
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | 0.003801 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009338 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005989 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004181 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007323 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.005928 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006394 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005705 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005826 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009175 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.006689 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.010186 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004343 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004398 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.003669 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007393 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004497 |
| 5 1 2 3 | 6 2 1 1 | 22 19 | (-) 2053 | 0.003790 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006447 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005282 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005338 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004091 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.003725 |
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.003731 |
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | 0.003801 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.006689 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007323 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.005928 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006394 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005705 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009338 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005989 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005826 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009175 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004181 |
| 7 1 1 2 | 5 8 2 1 | 13 22 | (-) 3684 | -0.003790 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.010186 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004343 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.003669 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006447 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005282 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007393 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004497 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004398 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005338 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004118 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003929 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005588 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005187 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004415 |
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003724 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.016098 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006409 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006243 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.010407 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.013559 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.007894 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.011631 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.013047 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.004963 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006424 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004145 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005585 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005343 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.007711 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.005982 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007417 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004230 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.014404 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.007402 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005538 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007882 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005222 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.003658 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004836 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005222 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004118 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003929 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005588 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005187 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004415 |
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003724 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.009115 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.013047 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.004963 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006272 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006424 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004145 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.010407 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.013559 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.007894 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.011631 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005585 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.016098 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006409 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006243 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.014404 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005343 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.007711 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.005982 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007417 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004230 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.007402 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005538 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007882 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.003658 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.003639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7854 %
Double Excitation Contribution (+/-): 0.2254 % / 0.9892 %
||T1||/||T2|| : 9.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.677675 |
| 7 2 | 1 1 | 7 | | -0.677675 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.027857 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.027857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7396 %
Double Excitation Contribution (+/-): 0.1500 % / 2.1104 %
||T1||/||T2|| : 6.5757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.980121 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.065468 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.030627 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.065468 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.030627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030069
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 54
Number of t2 amplitudes : 6861
Total number of amplitudes in ccsd : 6915
Iter. 1: Coupled cluster RSTAR energy : -107.2398485555943921
Iter. 1: Coupled cluster CC3 energy : -107.2476084889474635
Iter. 2: Coupled cluster CC3 energy : -107.2477882823113902
Iter. 3: Coupled cluster CC3 energy : -107.2479051673533093
Iter. 4: Coupled cluster CC3 energy : -107.2479135787664575
Iter. 5: Coupled cluster CC3 energy : -107.2479113118590703
Iter. 6: Coupled cluster CC3 energy : -107.2479115947729440
Iter. 7: Coupled cluster CC3 energy : -107.2479116285782652
Iter. 8: Coupled cluster CC3 energy : -107.2479116242087969
CC3 energy converged to within 0.10D-07 is -107.247911624209
Final 2-norm of the CC vector function: 2.80214261D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2398485556
Total CC3 energy: -107.2479116242
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6915
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.815426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7134721660 19.4145652333
2 0.7352300553 20.0066275172
3 0.8137858271 22.1442388047
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.534439458167213
@@ 1 2 -106.512681568918978
@@ 1 3 -106.434125797150074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1439 %
Double Excitation Contribution : 4.8561 %
||T1||/||T2|| : 4.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.350552 |
| 1 1 | 2 2 | 15 | | 0.267033 |
| 5 5 | 1 1 | 41 | | 0.863164 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050762 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0374 %
Double Excitation Contribution : 4.9626 %
||T1||/||T2|| : 4.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.886807 |
| 5 5 | 1 1 | 41 | | 0.368639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1772 %
Double Excitation Contribution : 5.8228 %
||T1||/||T2|| : 4.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.919473 |
| 5 5 | 1 1 | 41 | | -0.235738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048261
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= 0.813786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713470 19.414517
2 0.735228 20.006573
3 0.813785 22.144207
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.434126954988159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1438 %
Double Excitation Contribution : 4.8562 %
||T1||/||T2|| : 4.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.350569 |
| 1 1 | 2 2 | 15 | | 0.267034 |
| 5 5 | 1 1 | 41 | | 0.863157 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050760 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048275 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066679 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047918 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0374 %
Double Excitation Contribution : 4.9626 %
||T1||/||T2|| : 4.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.886805 |
| 5 5 | 1 1 | 41 | | 0.368641 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070390 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085790 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194974
Printed all double excitations greater than 0.044554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1772 %
Double Excitation Contribution : 5.8228 %
||T1||/||T2|| : 4.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.919473 |
| 5 5 | 1 1 | 41 | | -0.235736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.098539 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.061146 |
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.054665 |
| 1 6 5 2 | 2 1 1 1 | 46 29 | 4307 | 0.052771 |
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.053850 |
| 1 7 5 3 | 2 1 1 1 | 46 37 | 4315 | 0.052771 |
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.053850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048261
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= 0.735228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713465 19.414361
2 0.735221 20.006375
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.512690841642836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1660 %
Double Excitation Contribution : 4.8340 %
||T1||/||T2|| : 4.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.350070 |
| 1 1 | 2 2 | 15 | | 0.267027 |
| 5 5 | 1 1 | 41 | | 0.863482 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050658 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048149 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066474 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047840 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0602 %
Double Excitation Contribution : 4.9398 %
||T1||/||T2|| : 4.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.887400 |
| 5 5 | 1 1 | 41 | | 0.367545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.070130 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.085425 |
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.050895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194998
Printed all double excitations greater than 0.044451
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713465 19.414376
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.534446407215981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1715 %
Double Excitation Contribution : 4.8285 %
||T1||/||T2|| : 4.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.350099 |
| 1 1 | 2 2 | 15 | | 0.267043 |
| 5 5 | 1 1 | 41 | | 0.863498 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.050623 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.048120 |
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.066419 |
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.047817 |
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.047817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195112
Printed all double excitations greater than 0.043948
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13776
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.799765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6267205399 17.0539334038
2 0.7063305440 19.2202318112
3 0.7985261933 21.7290030464
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.621191084298204
@@ 1 2 -106.541581080239098
@@ 1 3 -106.449385430953313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2498 %
Double Excitation Contribution (+/-): 0.2357 % / 0.5145 %
||T1||/||T2|| : 11.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.656851 |
| 5 5 | 1 1 | 41 | | 0.703242 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2491 %
Double Excitation Contribution (+/-): 0.4176 % / 1.3333 %
||T1||/||T2|| : 7.4909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.710648 |
| 1 1 | 2 2 | 15 | | -0.363646 |
| 5 5 | 1 1 | 41 | | -0.579742 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1614 %
Double Excitation Contribution (+/-): 0.4026 % / 1.4360 %
||T1||/||T2|| : 7.3069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.897467 |
| 5 5 | 1 1 | 41 | | -0.374259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027119
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= 0.798526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626719 17.053897
2 0.706328 19.220153
3 0.798523 21.728925
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.449388311665302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2498 %
Double Excitation Contribution (+/-): 0.2357 % / 0.5145 %
||T1||/||T2|| : 11.5022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.656852 |
| 5 5 | 1 1 | 41 | | 0.703241 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199248
Printed all double excitations greater than 0.017323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2491 %
Double Excitation Contribution (+/-): 0.4176 % / 1.3333 %
||T1||/||T2|| : 7.4909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.710648 |
| 1 1 | 2 2 | 15 | | -0.363644 |
| 5 5 | 1 1 | 41 | | -0.579743 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042809 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1614 %
Double Excitation Contribution (+/-): 0.4026 % / 1.4359 %
||T1||/||T2|| : 7.3069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | 0.897469 |
| 5 5 | 1 1 | 41 | | -0.374256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.031278 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.045385 |
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.030142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198153
Printed all double excitations greater than 0.027119
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= 0.706328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626685 17.052964
2 0.706322 19.219996
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.541589741485367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.2344 % / 0.5129 %
||T1||/||T2|| : 11.5242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.656788 |
| 5 5 | 1 1 | 41 | | 0.703328 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2599 %
Double Excitation Contribution (+/-): 0.4149 % / 1.3252 %
||T1||/||T2|| : 7.5145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.710875 |
| 1 1 | 2 2 | 15 | | -0.363628 |
| 5 5 | 1 1 | 41 | | -0.579567 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.042581 |
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026382
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626662 17.052338
Converged root to diff. 0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.621249729239281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2554 %
Double Excitation Contribution (+/-): 0.2332 % / 0.5115 %
||T1||/||T2|| : 11.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.656818 |
| 5 5 | 1 1 | 41 | | 0.703327 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.021346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017258
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.997128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6446813804 17.5426727339
2 0.7024116222 19.1135925262
3 0.9943419623 27.0574211724
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.603230243850163
@@ 2 2 -106.545500001971448
@@ 2 3 -106.253569661904095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1938 %
Double Excitation Contribution : 4.8062 %
||T1||/||T2|| : 4.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963840 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048884 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5807 %
Double Excitation Contribution : 5.4193 %
||T1||/||T2|| : 4.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7608 %
Double Excitation Contribution : 5.2392 %
||T1||/||T2|| : 4.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.963178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045778
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= 0.994342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644680 17.542638
2 0.702410 19.113539
3 0.994341 27.057387
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.253570914859225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1938 %
Double Excitation Contribution : 4.8062 %
||T1||/||T2|| : 4.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.963840 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048883 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048906 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071896 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056594 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.049575 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.052130 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.061151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5807 %
Double Excitation Contribution : 5.4193 %
||T1||/||T2|| : 4.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.049497 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052701 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050887 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.053120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7608 %
Double Excitation Contribution : 5.2392 %
||T1||/||T2|| : 4.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.963178 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.066926 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | -0.069935 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | -0.054482 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.061316 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.050963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045778
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= 0.702410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644649 17.541801
2 0.702397 19.113192
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.545514727834671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2628 %
Double Excitation Contribution : 4.7372 %
||T1||/||T2|| : 4.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964214 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048268 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048610 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.071121 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056308 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048972 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051835 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6828 %
Double Excitation Contribution : 5.3172 %
||T1||/||T2|| : 4.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.967336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | 4836 | 0.048967 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.052427 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.050292 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046118
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644645 17.541688
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.603266416052321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2748 %
Double Excitation Contribution : 4.7252 %
||T1||/||T2|| : 4.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.964280 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.048160 |
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.048556 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 |
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.070987 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.056257 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.048871 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.051784 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043475
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.981673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611510743 15.2696974838
2 0.6882748333 18.7289109299
3 0.9795359397 26.6545288014
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.686760549865980
@@ 2 2 -106.559636790947636
@@ 2 3 -106.268375684553249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
||T1||/||T2|| : 10.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.950557 |
| 6 5 | 2 1 | 32 | | -0.247433 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.975142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3566 %
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
||T1||/||T2|| : 7.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.952403 |
| 6 5 | 2 1 | 32 | | -0.216046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030790 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025639
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= 0.979536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561149 15.269633
2 0.688270 18.728787
3 0.979532 26.654418
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.268379745418741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
||T1||/||T2|| : 10.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.950557 |
| 6 5 | 2 1 | 32 | | -0.247433 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021968 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.023121 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024807 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.975141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.026060 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026340 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025762 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3566 %
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
||T1||/||T2|| : 7.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.952403 |
| 6 5 | 2 1 | 32 | | -0.216047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.027414 |
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | 0.029033 |
| 4 1 3 1 | 3 8 1 2 | 30 21 | (-) 790 | 0.027135 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (+) 797 | 0.027250 |
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.030791 |
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025639
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= 0.688270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561099 15.268271
2 0.688237 18.727883
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.559674562652390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0475 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7835 %
||T1||/||T2|| : 10.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.950645 |
| 6 5 | 2 1 | 32 | | -0.247132 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021867 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022881 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024687 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4574 %
Double Excitation Contribution (+/-): 0.3382 % / 1.2044 %
||T1||/||T2|| : 7.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 8 | | 0.975190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 |
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 |
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 |
| 5 1 2 5 | 14 4 1 1 | 30 48 | (-) 4836 | -0.025782 |
| 8 1 3 5 | 1 4 1 1 | 31 48 | (-) 4837 | 0.026208 |
| 2 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025469 |
| 2 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561088 15.267989
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.686823342854140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0523 %
Double Excitation Contribution (+/-): 0.1682 % / 0.7796 %
||T1||/||T2|| : 10.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 31 | | 0.950694 |
| 6 5 | 2 1 | 32 | | -0.247023 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 |
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021828 |
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.022785 |
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.024636 |
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.025301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019470
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.997128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6446813804 17.5426727339
2 0.7024116222 19.1135925262
3 0.9943419623 27.0574211724
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.603230243850177
@@ 3 2 -106.545500001971405
@@ 3 3 -106.253569661904081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1938 %
Double Excitation Contribution : 4.8062 %
||T1||/||T2|| : 4.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963840 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048884 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5807 %
Double Excitation Contribution : 5.4193 %
||T1||/||T2|| : 4.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7608 %
Double Excitation Contribution : 5.2392 %
||T1||/||T2|| : 4.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.963178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045778
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= 0.994342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644680 17.542638
2 0.702410 19.113539
3 0.994341 27.057387
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.253570914859225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1938 %
Double Excitation Contribution : 4.8062 %
||T1||/||T2|| : 4.4504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.963840 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048883 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048906 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.065544 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.049575 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.052130 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071896 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056594 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.061151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5807 %
Double Excitation Contribution : 5.4193 %
||T1||/||T2|| : 4.1776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.966864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.106295 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.060566 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050887 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.053120 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.049497 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7608 %
Double Excitation Contribution : 5.2392 %
||T1||/||T2|| : 4.2529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.963178 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | -0.069935 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.061316 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.066926 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | -0.054482 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.053204 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.050963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045778
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= 0.702410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644649 17.541801
2 0.702397 19.113192
Converged root to diff. 0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.545514727834629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2628 %
Double Excitation Contribution : 4.7372 %
||T1||/||T2|| : 4.4844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964214 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048268 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048610 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064633 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048972 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051835 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.071121 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056308 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6828 %
Double Excitation Contribution : 5.3172 %
||T1||/||T2|| : 4.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.967336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.104642 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.059639 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.046121 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | 4836 | 0.050292 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.052825 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | 4844 | 0.048967 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.052427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194610
Printed all double excitations greater than 0.046118
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644645 17.541688
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.603266416052335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2748 %
Double Excitation Contribution : 4.7252 %
||T1||/||T2|| : 4.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.964280 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.048160 |
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.048556 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064471 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.048871 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.051784 |
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.070987 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.056257 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043475
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12450
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.981673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611510743 15.2696974838
2 0.6882748333 18.7289109299
3 0.9795359397 26.6545288014
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.686760549865980
@@ 3 2 -106.559636790947607
@@ 3 3 -106.268375684553249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
||T1||/||T2|| : 10.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.950557 |
| 7 5 | 2 1 | 32 | | -0.247433 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.975142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3566 %
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
||T1||/||T2|| : 7.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.952403 |
| 7 5 | 2 1 | 32 | | -0.216046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030790 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025639
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= 0.979536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561149 15.269633
2 0.688270 18.728787
3 0.979532 26.654418
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.268379745418741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0356 %
Double Excitation Contribution (+/-): 0.1710 % / 0.7934 %
||T1||/||T2|| : 10.1336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.950557 |
| 7 5 | 2 1 | 32 | | -0.247433 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024691 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.023121 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024807 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021968 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4288 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2263 %
||T1||/||T2|| : 7.9149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.975141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032741 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.031128 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029299 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025762 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026568 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.026060 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3566 %
Double Excitation Contribution (+/-): 0.4185 % / 1.2250 %
||T1||/||T2|| : 7.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.952403 |
| 7 5 | 2 1 | 32 | | -0.216047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | 0.029033 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (+) 959 | 0.027250 |
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.030791 |
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.027414 |
| 7 1 5 1 | 3 12 1 2 | 33 25 | (-) 945 | 0.027135 |
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.037246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025639
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= 0.688270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561099 15.268271
2 0.688237 18.727883
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.559674562652361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0475 %
Double Excitation Contribution (+/-): 0.1689 % / 0.7835 %
||T1||/||T2|| : 10.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.950645 |
| 7 5 | 2 1 | 32 | | -0.247132 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024346 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022881 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024687 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021867 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4574 %
Double Excitation Contribution (+/-): 0.3382 % / 1.2044 %
||T1||/||T2|| : 7.9890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 8 | | 0.975190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.032235 |
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.030669 |
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.029021 |
| 5 1 3 5 | 11 4 1 1 | 30 48 | (-) 4836 | -0.025469 |
| 5 1 3 5 | 12 4 1 1 | 31 48 | (-) 4837 | 0.026425 |
| 3 1 5 5 | 5 4 1 1 | 38 48 | (-) 4844 | -0.025782 |
| 3 1 5 5 | 6 4 1 1 | 39 48 | (-) 4845 | 0.026208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024841
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561088 15.267989
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.686823342854154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0523 %
Double Excitation Contribution (+/-): 0.1682 % / 0.7796 %
||T1||/||T2|| : 10.2233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 31 | | 0.950694 |
| 7 5 | 2 1 | 32 | | -0.247023 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.024219 |
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.022785 |
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.024636 |
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021828 |
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.025301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199050
Printed all double excitations greater than 0.019470
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5734
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.219102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9892684972 26.9193651645
2 0.9924471946 27.0058619216
3 1.1759901946 32.0003210133
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.258643126994883
@@ 4 2 -106.255464429563489
@@ 4 3 -106.071921429577529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0945 %
Double Excitation Contribution : 4.9055 %
||T1||/||T2|| : 4.4029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688041 |
| 3 2 | 1 1 | 7 | | 0.688041 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049266 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046607 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050787 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046532 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050787 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046532 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046607 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195033
Printed all double excitations greater than 0.044297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9800 %
Double Excitation Contribution : 5.0200 %
||T1||/||T2|| : 4.3498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.687678 |
| 3 2 | 1 1 | 7 | | 0.687678 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050204 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046545 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050204 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1317 %
Double Excitation Contribution : 84.8683 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.383851 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.636553 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.197287 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.197287 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.519109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.077799
Printed all double excitations greater than 0.184248
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.175990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989277 26.919584
2 0.992453 27.006024
3 1.176954 32.026559
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.176954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989277 26.919598
2 0.992454 27.006038
3 1.176933 32.025982
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.070978412515117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1111 %
Double Excitation Contribution : 4.8889 %
||T1||/||T2|| : 4.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688101 |
| 3 2 | 1 1 | 7 | | 0.688101 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.049170 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046506 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050642 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046404 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050642 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.046404 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046506 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.049170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9973 %
Double Excitation Contribution : 5.0027 %
||T1||/||T2|| : 4.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.687740 |
| 3 2 | 1 1 | 7 | | 0.687740 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050059 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.046415 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.050059 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.046415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194933
Printed all double excitations greater than 0.044733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.6433 %
Double Excitation Contribution : 84.3567 %
||T1||/||T2|| : 0.4306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.390478 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.634109 |
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.196968 |
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.196968 |
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.517331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.079103
Printed all double excitations greater than 0.183692
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= 0.992454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989325 26.920893
2 0.992495 27.007163
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.255416633451361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1768 %
Double Excitation Contribution : 4.8232 %
||T1||/||T2|| : 4.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688338 |
| 3 2 | 1 1 | 7 | | 0.688338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0672 %
Double Excitation Contribution : 4.9328 %
||T1||/||T2|| : 4.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.687994 |
| 3 2 | 1 1 | 7 | | 0.687994 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.049515 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045904 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.049515 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.045904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195005
Printed all double excitations greater than 0.044420
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.989325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989323 26.920858
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.258588268458709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1768 %
Double Excitation Contribution : 4.8232 %
||T1||/||T2|| : 4.4422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.688338 |
| 3 2 | 1 1 | 7 | | 0.688338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | -0.048824 |
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | -0.046158 |
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.050083 |
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.045878 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.050083 |
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.045878 |
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.046158 |
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.048824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195117
Printed all double excitations greater than 0.043924
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11445
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.210989
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9761835098 26.5633045446
2 0.9940399024 27.0492017051
3 1.2099073860 32.9232547384
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.271728114408020
@@ 4 2 -106.253871721777841
@@ 4 3 -106.038004238229490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5034 %
Double Excitation Contribution (+/-): 0.3467 % / 1.1499 %
||T1||/||T2|| : 8.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699001 |
| 3 2 | 1 1 | 7 | | 0.699001 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3660 %
Double Excitation Contribution (+/-): 0.3587 % / 1.2753 %
||T1||/||T2|| : 7.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699851 |
| 3 2 | 1 1 | 7 | | 0.699851 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2257 %
Double Excitation Contribution (+/-): 0.3055 % / 1.4688 %
||T1||/||T2|| : 7.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.985513 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026641
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.209907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976181 26.563243
2 0.994038 27.049139
3 1.209906 32.923222
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.038005445692121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5034 %
Double Excitation Contribution (+/-): 0.3467 % / 1.1499 %
||T1||/||T2|| : 8.1128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699001 |
| 3 2 | 1 1 | 7 | | 0.699001 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026150 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.026150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3660 %
Double Excitation Contribution (+/-): 0.3587 % / 1.2753 %
||T1||/||T2|| : 7.7587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699851 |
| 3 2 | 1 1 | 7 | | 0.699851 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.026307 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.026307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2257 %
Double Excitation Contribution (+/-): 0.3055 % / 1.4688 %
||T1||/||T2|| : 7.4404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 4 | | 0.985513 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | 0.034823 |
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | -0.034823 |
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.028405 |
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.028921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026641
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= 0.994038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976195 26.563607
2 0.994090 27.050566
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.253821582597723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5299 %
Double Excitation Contribution (+/-): 0.3397 % / 1.1304 %
||T1||/||T2|| : 8.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699093 |
| 3 2 | 1 1 | 7 | | 0.699093 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025806 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024250
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3958 %
Double Excitation Contribution (+/-): 0.3514 % / 1.2529 %
||T1||/||T2|| : 7.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.699957 |
| 3 2 | 1 1 | 7 | | 0.699957 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025948 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.025948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198389
Printed all double excitations greater than 0.025332
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976195 26.563617
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.271716636206719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5316 %
Double Excitation Contribution (+/-): 0.3393 % / 1.1291 %
||T1||/||T2|| : 8.1915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.699099 |
| 3 2 | 1 1 | 7 | | 0.699099 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.025787 |
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.025787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024236
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6750
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6803228550 18.5125265931
2 0.7191015543 19.5677486811
3 0.7904356438 21.5088479970
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.567588769250307
@@ 5 2 -106.528810069868570
@@ 5 3 -106.457475980398215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9156 %
Double Excitation Contribution : 5.0844 %
||T1||/||T2|| : 4.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.920424 |
| 5 1 | 1 2 | 15 | | 0.266389 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3255 %
Double Excitation Contribution : 5.6745 %
||T1||/||T2|| : 4.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.246457 |
| 1 5 | 2 1 | 46 | | 0.515025 |
| 5 1 | 1 2 | 15 | | 0.782462 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3089 %
Double Excitation Contribution : 5.6911 %
||T1||/||T2|| : 4.0708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.824539 |
| 5 1 | 1 2 | 15 | | -0.481494 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047712
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= 0.790436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.680323 18.512524
2 0.719101 19.567735
3 0.790435 21.508834
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.457476478206885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9156 %
Double Excitation Contribution : 5.0844 %
||T1||/||T2|| : 4.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.920425 |
| 5 1 | 1 2 | 15 | | 0.266388 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049285 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058458 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113600 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047439 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194849
Printed all double excitations greater than 0.045097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3255 %
Double Excitation Contribution : 5.6745 %
||T1||/||T2|| : 4.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.246453 |
| 1 5 | 2 1 | 46 | | 0.515026 |
| 5 1 | 1 2 | 15 | | 0.782463 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063991 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061574 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093689 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3089 %
Double Excitation Contribution : 5.6911 %
||T1||/||T2|| : 4.0708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.824539 |
| 5 1 | 1 2 | 15 | | -0.481493 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.049488 |
| 1 2 5 2 | 1 1 1 1 | 45 27 | 1527 | 0.049998 |
| 5 3 1 3 | 7 2 2 1 | 21 35 | 1959 | 0.049998 |
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.049488 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.099188 |
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.053589 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.055589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047712
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= 0.719101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.680336 18.512884
2 0.719106 19.567878
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.528805317955303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9341 %
Double Excitation Contribution : 5.0659 %
||T1||/||T2|| : 4.3289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.920516 |
| 5 1 | 1 2 | 15 | | 0.266446 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049210 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058375 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113276 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047322 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194868
Printed all double excitations greater than 0.045015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3489 %
Double Excitation Contribution : 5.6511 %
||T1||/||T2|| : 4.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.246451 |
| 1 5 | 2 1 | 46 | | 0.515064 |
| 5 1 | 1 2 | 15 | | 0.782588 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063785 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.061443 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.093433 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194267
Printed all double excitations greater than 0.047544
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.680336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.680344 18.513088
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.567568122106621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9440 %
Double Excitation Contribution : 5.0560 %
||T1||/||T2|| : 4.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.920570 |
| 5 1 | 1 2 | 15 | | 0.266459 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.049166 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.058328 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113107 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | 0.047252 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | 0.047252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044971
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13443
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.784223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6197978220 16.8655566681
2 0.7039997873 19.1568086969
3 0.7832123618 21.3122924961
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.628113802166396
@@ 5 2 -106.543911836874102
@@ 5 3 -106.464699262364789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2353 %
Double Excitation Contribution (+/-): 0.1553 % / 0.6094 %
||T1||/||T2|| : 11.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.847882 |
| 5 1 | 1 2 | 15 | | 0.472081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003761 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.2743 % / 1.1785 %
||T1||/||T2|| : 8.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.465173 |
| 1 5 | 2 1 | 46 | | 0.595454 |
| 5 1 | 1 2 | 15 | | 0.638111 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1285 %
Double Excitation Contribution (+/-): 0.3974 % / 1.4741 %
||T1||/||T2|| : 7.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.781292 |
| 5 1 | 1 2 | 15 | | -0.569892 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
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= 0.783212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619797 16.865531
2 0.703998 19.156754
3 0.783210 21.312230
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.464701573839776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2353 %
Double Excitation Contribution (+/-): 0.1553 % / 0.6094 %
||T1||/||T2|| : 11.3918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.847882 |
| 5 1 | 1 2 | 15 | | 0.472081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004184 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003749 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007770 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006869 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004734 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007101 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005901 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008772 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004857 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010326 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004453 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003762 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010326 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004453 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009933 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003672 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009316 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006826 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005347 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008387 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015570 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009957 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017437 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004179 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005326 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005347 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008387 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015570 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006826 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009957 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017437 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004179 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005326 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.013028 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004564 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.013028 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004564 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011218 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014612 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010110 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004003 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004340 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006209 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004024 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009798 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006058 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007298 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004156 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003891 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009864 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003988 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007768 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007392 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008812 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004247 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004301 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010656 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009758 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010572 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004011 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006811 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006673 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006181 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011636 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007864 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008651 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003588 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010183 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004674 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005237 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004312 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005105 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006181 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004247 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010656 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004301 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009758 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010572 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004011 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006811 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006673 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011636 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007864 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008651 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003588 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006181 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010183 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004674 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005237 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004312 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005105 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006181 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005105 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199234
Printed all double excitations greater than 0.003498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5472 %
Double Excitation Contribution (+/-): 0.2743 % / 1.1785 %
||T1||/||T2|| : 8.2361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.465174 |
| 1 5 | 2 1 | 46 | | 0.595448 |
| 5 1 | 1 2 | 15 | | 0.638116 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032409 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1285 %
Double Excitation Contribution (+/-): 0.3974 % / 1.4741 %
||T1||/||T2|| : 7.2410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 46 | | 0.781296 |
| 5 1 | 1 2 | 15 | | -0.569888 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.039671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
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= 0.703998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619777 16.864990
2 0.703974 19.156110
Converged root to diff. 0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.543937503600461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2377 %
Double Excitation Contribution (+/-): 0.1547 % / 0.6076 %
||T1||/||T2|| : 11.4096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.847825 |
| 5 1 | 1 2 | 15 | | 0.472196 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004171 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003745 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007767 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006853 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004725 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007096 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003633 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005897 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008744 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004838 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007782 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010298 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004451 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003760 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010298 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004451 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009905 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003660 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009301 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006822 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004960 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005342 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008366 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015534 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009944 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017416 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005342 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008366 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015534 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006822 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009944 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017416 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004960 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012998 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012998 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011171 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014583 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010104 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004002 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004336 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006207 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004018 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009786 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006051 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007294 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004152 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009835 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003985 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007767 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007363 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008793 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004244 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004295 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010635 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009748 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010542 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004010 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006801 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006669 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006172 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011611 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007858 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008628 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003585 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010157 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004667 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005234 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004309 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005097 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006172 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004244 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010635 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004295 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009748 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010542 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004010 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006801 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006669 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011611 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007858 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008628 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003585 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006172 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010157 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004667 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005234 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004309 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005097 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006172 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005097 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199236
Printed all double excitations greater than 0.003492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5540 %
Double Excitation Contribution (+/-): 0.2728 % / 1.1732 %
||T1||/||T2|| : 8.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | -0.465346 |
| 1 5 | 2 1 | 46 | | 0.595405 |
| 5 1 | 1 2 | 15 | | 0.638086 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.032277 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.029887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024050
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619763 16.864609
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -106.628148623397820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2405 %
Double Excitation Contribution (+/-): 0.1541 % / 0.6054 %
||T1||/||T2|| : 11.4309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 45 | | 0.847838 |
| 5 1 | 1 2 | 15 | | 0.472218 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004160 |
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.003742 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007765 |
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006838 |
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004716 |
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007093 |
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | 0.003634 |
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | 0.005896 |
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008697 |
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004812 |
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007781 |
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | 0.010262 |
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004449 |
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003758 |
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | 0.010262 |
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004449 |
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009863 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003646 |
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009282 |
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006818 |
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.004957 |
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005337 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.008342 |
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.015492 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009932 |
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.017394 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004177 |
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005325 |
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005337 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.008342 |
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.015492 |
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006818 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009932 |
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.017394 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004177 |
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005325 |
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.004957 |
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | 0.012964 |
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004562 |
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | 0.012964 |
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004562 |
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.011117 |
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014554 |
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.010099 |
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | -0.004001 |
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004324 |
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006206 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004014 |
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009777 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006046 |
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.007292 |
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004148 |
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003889 |
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009793 |
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003979 |
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007766 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.007329 |
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008763 |
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004242 |
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.004287 |
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.010609 |
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.009734 |
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | 0.010502 |
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004008 |
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.006787 |
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.006662 |
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | -0.006163 |
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | -0.011578 |
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | 0.007848 |
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008601 |
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | -0.003582 |
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | 0.010124 |
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | 0.004656 |
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.005229 |
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004308 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | 0.005088 |
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | -0.006163 |
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004242 |
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.010609 |
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.004287 |
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.009734 |
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | 0.010502 |
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004008 |
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.006787 |
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.006662 |
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | -0.011578 |
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | 0.007848 |
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008601 |
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | -0.003582 |
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | -0.006163 |
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | 0.010124 |
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | 0.004656 |
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.005229 |
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004308 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | -0.005088 |
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | 0.006163 |
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | -0.005088 |
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | -0.005088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.003486
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.043978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6334073294 17.2358902017
2 0.6753547324 18.3773371006
3 1.0405857551 28.3157787844
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.614504294808512
@@ 6 2 -106.572556891834637
@@ 6 3 -106.207325869147823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6979 %
Double Excitation Contribution : 5.3021 %
||T1||/||T2|| : 4.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.426015 |
| 6 1 | 1 2 | 9 | | 0.859024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048601 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4100 %
Double Excitation Contribution : 4.5900 %
||T1||/||T2|| : 4.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.875796 |
| 6 1 | 1 2 | 9 | | -0.410021 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044091 |
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046347 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044754 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8692 %
Double Excitation Contribution : 6.1308 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.950906 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 1.040586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633405 17.235831
2 0.675353 18.377294
3 1.040584 28.315741
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.207327266037865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6979 %
Double Excitation Contribution : 5.3021 %
||T1||/||T2|| : 4.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.426010 |
| 6 1 | 1 2 | 9 | | 0.859026 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.059444 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048602 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.072590 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.062527 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.049733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4100 %
Double Excitation Contribution : 4.5900 %
||T1||/||T2|| : 4.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.875801 |
| 6 1 | 1 2 | 9 | | -0.410010 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.044090 |
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046723 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.046348 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.046404 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.047221 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.060166 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.051549 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044755 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.063470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8692 %
Double Excitation Contribution : 6.1308 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.950906 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | -0.063394 |
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | -0.054337 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.095639 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.058958 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.067832 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.063109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 0.675353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633359 17.234569
2 0.675345 18.377063
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.572566968950824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7998 %
Double Excitation Contribution : 5.2002 %
||T1||/||T2|| : 4.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.426583 |
| 6 1 | 1 2 | 9 | | 0.859340 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058658 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048294 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071745 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061262 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5070 %
Double Excitation Contribution : 4.4930 %
||T1||/||T2|| : 4.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.876273 |
| 6 1 | 1 2 | 9 | | -0.410177 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | -0.043476 |
| 5 1 1 2 | 13 6 2 1 | 27 20 | 1110 | -0.046411 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | 1376 | 0.045665 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | 1072 | 0.045783 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | 1414 | -0.046888 |
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059238 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.050790 |
| 5 5 2 5 | 8 6 1 1 | 24 46 | 3990 | -0.044482 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.062345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042393
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633356 17.234488
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.614555814802628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8097 %
Double Excitation Contribution : 5.1903 %
||T1||/||T2|| : 4.2740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.426601 |
| 6 1 | 1 2 | 9 | | 0.859388 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.058586 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.048266 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | 0.071659 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061146 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.048696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194741
Printed all double excitations greater than 0.045564
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.033354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915356114 16.0965027956
2 0.6664162460 18.1341085141
3 1.0305789987 28.0434810919
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.656376012813567
@@ 6 2 -106.581495378191690
@@ 6 3 -106.217332625525998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
||T1||/||T2|| : 9.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.250194 |
| 6 1 | 1 2 | 9 | | 0.927213 |
| 6 1 | 2 2 | 10 | | -0.244587 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
||T1||/||T2|| : 8.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.958304 |
| 6 1 | 1 2 | 9 | | -0.221751 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.929835 |
| 6 1 | 2 2 | 10 | | -0.297126 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
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= 1.030579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591531 16.096379
2 0.666412 18.133988
3 1.030573 28.043314
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -106.217338772167707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
||T1||/||T2|| : 9.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.250187 |
| 6 1 | 1 2 | 9 | | 0.927215 |
| 6 1 | 2 2 | 10 | | -0.244588 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.025039 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023603 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021813 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023592 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
||T1||/||T2|| : 8.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.958304 |
| 6 1 | 1 2 | 9 | | -0.221752 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.025087 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.024316 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024710 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025267 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | -0.022917 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.024136 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 17 | | 0.929835 |
| 6 1 | 2 2 | 10 | | -0.297128 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 3 10 2 2 | 11 23 | (-) 3057 | 0.031606 |
| 5 1 2 1 | 9 10 1 2 | 25 23 | (-) 3071 | -0.035754 |
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | 0.043125 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (+) 3044 | 0.027975 |
| 2 1 5 1 | 5 9 1 2 | 38 22 | (-) 3044 | -0.034369 |
| 2 1 5 1 | 6 9 1 2 | 39 22 | (-) 3045 | -0.031634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
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= 0.666412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591459 16.094412
2 0.666374 18.132967
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.581537343508515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.2271 % / 0.9044 %
||T1||/||T2|| : 9.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.250558 |
| 6 1 | 1 2 | 9 | | 0.927306 |
| 6 1 | 2 2 | 10 | | -0.244303 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024882 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023287 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021687 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023315 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0753 %
||T1||/||T2|| : 8.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.958081 |
| 6 1 | 1 2 | 9 | | -0.223147 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 13 6 2 1 | 27 20 | (-) 1110 | -0.024920 |
| 5 1 1 2 | 8 11 1 1 | 8 25 | (-) 1376 | 0.023964 |
| 1 1 5 2 | 2 5 1 1 | 46 19 | (-) 1072 | 0.024375 |
| 1 1 5 2 | 2 11 1 1 | 46 25 | (-) 1414 | -0.025086 |
| 5 5 2 5 | 7 6 1 1 | 23 46 | (-) 3989 | -0.023750 |
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.042392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591447 16.094087
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -106.656464803079643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9019 %
||T1||/||T2|| : 9.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 34 | | 0.250533 |
| 6 1 | 1 2 | 9 | | 0.927344 |
| 6 1 | 2 2 | 10 | | -0.244255 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 12 1 1 | 12 26 | (-) 1437 | -0.024859 |
| 6 1 2 2 | 3 11 1 1 | 31 25 | (-) 1399 | 0.023245 |
| 1 1 5 2 | 6 6 1 1 | 50 20 | (-) 1133 | -0.021666 |
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023279 |
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.029067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 6236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.043978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6334073294 17.2358902017
2 0.6753547324 18.3773371007
3 1.0405857551 28.3157787844
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.614504294808512
@@ 7 2 -106.572556891834608
@@ 7 3 -106.207325869147823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6979 %
Double Excitation Contribution : 5.3021 %
||T1||/||T2|| : 4.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.426015 |
| 7 1 | 1 2 | 9 | | 0.859024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048601 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4100 %
Double Excitation Contribution : 4.5900 %
||T1||/||T2|| : 4.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.875796 |
| 7 1 | 1 2 | 9 | | -0.410021 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044091 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046347 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044754 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8692 %
Double Excitation Contribution : 6.1308 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.950906 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 1.040586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633405 17.235831
2 0.675353 18.377294
3 1.040584 28.315741
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.207327266037822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6979 %
Double Excitation Contribution : 5.3021 %
||T1||/||T2|| : 4.2262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.426010 |
| 7 1 | 1 2 | 9 | | 0.859026 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048602 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.059444 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.072590 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.062527 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.049733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194626
Printed all double excitations greater than 0.046053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4100 %
Double Excitation Contribution : 4.5900 %
||T1||/||T2|| : 4.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.875801 |
| 7 1 | 1 2 | 9 | | -0.410010 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.047221 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.046404 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.060166 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.044090 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.046348 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046723 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.051549 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044755 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.063470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8692 %
Double Excitation Contribution : 6.1308 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.950906 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.058281 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.058958 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.067832 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.063109 |
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | -0.054337 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | -0.063394 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.095639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 0.675353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633359 17.234569
2 0.675345 18.377063
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.572566968950795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7998 %
Double Excitation Contribution : 5.2002 %
||T1||/||T2|| : 4.2697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.426583 |
| 7 1 | 1 2 | 9 | | 0.859340 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048294 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058658 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071745 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061262 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194730
Printed all double excitations greater than 0.045608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5070 %
Double Excitation Contribution : 4.4930 %
||T1||/||T2|| : 4.6105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.876273 |
| 7 1 | 1 2 | 9 | | -0.410177 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | 1110 | -0.046888 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | 1376 | 0.045783 |
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059238 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | -0.043476 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | 1072 | 0.045665 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | 1414 | -0.046411 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.050790 |
| 5 5 3 5 | 5 6 1 1 | 24 46 | 4910 | -0.044482 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.062345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195455
Printed all double excitations greater than 0.042393
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633359
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633356 17.234488
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.614555814802628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8097 %
Double Excitation Contribution : 5.1903 %
||T1||/||T2|| : 4.2740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.426601 |
| 7 1 | 1 2 | 9 | | 0.859388 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.048266 |
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.058586 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | 0.071659 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061146 |
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.048696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194741
Printed all double excitations greater than 0.045564
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 12432
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.033354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5915356114 16.0965027956
2 0.6664162460 18.1341085141
3 1.0305789987 28.0434810919
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.656376012813567
@@ 7 2 -106.581495378191647
@@ 7 3 -106.217332625525984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
||T1||/||T2|| : 9.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.250194 |
| 7 1 | 1 2 | 9 | | 0.927213 |
| 7 1 | 2 2 | 10 | | -0.244587 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
||T1||/||T2|| : 8.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.958304 |
| 7 1 | 1 2 | 9 | | -0.221751 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.929835 |
| 7 1 | 2 2 | 10 | | -0.297126 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
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= 1.030579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591531 16.096379
2 0.666412 18.133988
3 1.030573 28.043314
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -106.217338772167693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8467 %
Double Excitation Contribution (+/-): 0.2317 % / 0.9216 %
||T1||/||T2|| : 9.2578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.250187 |
| 7 1 | 1 2 | 9 | | 0.927215 |
| 7 1 | 2 2 | 10 | | -0.244588 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023603 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021813 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.025039 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023592 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2150 % / 1.0973 %
||T1||/||T2|| : 8.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.958304 |
| 7 1 | 1 2 | 9 | | -0.221752 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025267 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024710 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.024316 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.025087 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | -0.022917 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.024136 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.043112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1554 %
Double Excitation Contribution (+/-): 0.4170 % / 1.4275 %
||T1||/||T2|| : 7.2948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 20 | | 0.929835 |
| 7 1 | 2 2 | 10 | | -0.297128 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | 0.043125 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (+) 4126 | 0.027975 |
| 3 1 5 1 | 7 13 1 2 | 40 26 | (-) 4126 | -0.034369 |
| 7 2 1 2 | 1 1 1 1 | 1 27 | (-) 4127 | -0.031634 |
| 5 2 3 2 | 1 1 1 1 | 20 27 | (-) 4146 | 0.031606 |
| 5 2 3 2 | 8 1 1 1 | 27 27 | (-) 4153 | -0.035754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027163
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= 0.666412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591459 16.094412
2 0.666374 18.132967
Converged root to diff. 0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.581537343508472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.2271 % / 0.9044 %
||T1||/||T2|| : 9.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.250558 |
| 7 1 | 1 2 | 9 | | 0.927306 |
| 7 1 | 2 2 | 10 | | -0.244303 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023287 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021687 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024882 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023315 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7136 %
Double Excitation Contribution (+/-): 0.2111 % / 1.0753 %
||T1||/||T2|| : 8.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.958081 |
| 7 1 | 1 2 | 9 | | -0.223147 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 13 3 2 1 | 27 20 | (-) 1110 | -0.025086 |
| 5 1 1 3 | 8 8 1 1 | 8 25 | (-) 1376 | 0.024375 |
| 1 1 5 3 | 2 2 1 1 | 46 19 | (-) 1072 | 0.023964 |
| 1 1 5 3 | 2 8 1 1 | 46 25 | (-) 1414 | -0.024920 |
| 5 5 3 5 | 4 6 1 1 | 23 46 | (-) 4909 | -0.023750 |
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.042392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022684
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591447 16.094087
Converged root to diff. 0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -106.656464803079643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8717 %
Double Excitation Contribution (+/-): 0.2264 % / 0.9019 %
||T1||/||T2|| : 9.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 34 | | 0.250533 |
| 7 1 | 1 2 | 9 | | 0.927344 |
| 7 1 | 2 2 | 10 | | -0.244255 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 3 1 1 | 12 20 | (-) 1095 | 0.023245 |
| 5 1 1 3 | 12 9 1 1 | 12 26 | (-) 1437 | -0.021666 |
| 1 1 5 3 | 6 3 1 1 | 50 20 | (-) 1133 | -0.024859 |
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023279 |
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.029067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021244
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5726
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.200534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9177986808 24.9745725314
2 0.9184433791 24.9921156633
3 1.1987675055 32.6201231715
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.330112943380243
@@ 8 2 -106.329468245127671
@@ 8 3 -106.049144118673880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0630 %
Double Excitation Contribution : 4.9370 %
||T1||/||T2|| : 4.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668936 |
| 7 2 | 1 1 | 7 | | 0.668936 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3908 %
Double Excitation Contribution : 3.6092 %
||T1||/||T2|| : 5.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.670193 |
| 7 2 | 1 1 | 7 | | 0.670193 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5114 %
Double Excitation Contribution : 7.4886 %
||T1||/||T2|| : 3.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.959090 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054731
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.198768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917798 24.974562
2 0.918442 24.992081
3 1.198769 32.620171
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.049142346928519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0630 %
Double Excitation Contribution : 4.9370 %
||T1||/||T2|| : 4.3881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.668936 |
| 7 2 | 1 1 | 7 | | 0.668936 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.066192 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.066192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.195001
Printed all double excitations greater than 0.044439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3908 %
Double Excitation Contribution : 3.6092 %
||T1||/||T2|| : 5.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.670193 |
| 7 2 | 1 1 | 7 | | 0.670193 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039733 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196358
Printed all double excitations greater than 0.037996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5114 %
Double Excitation Contribution : 7.4886 %
||T1||/||T2|| : 3.5148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.959090 |
+-----------------------------------------------------------------------------+
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.056938 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | -0.056575 |
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | -0.099878 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | -0.056575 |
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | -0.099878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054731
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= 0.918442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917913 24.977673
2 0.918437 24.991949
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.329474371354237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1635 %
Double Excitation Contribution : 4.8365 %
||T1||/||T2|| : 4.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669315 |
| 7 2 | 1 1 | 7 | | 0.669315 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4475 %
Double Excitation Contribution : 3.5525 %
||T1||/||T2|| : 5.2105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | -0.670421 |
| 7 2 | 1 1 | 7 | | 0.670421 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.039216 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.039216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196415
Printed all double excitations greater than 0.037696
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.917913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.917913 24.977671
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.329999082385697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1635 %
Double Excitation Contribution : 4.8365 %
||T1||/||T2|| : 4.4358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.669315 |
| 7 2 | 1 1 | 7 | | 0.669315 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064845 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043984
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 11427
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.177484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8931745188 24.3045149963
2 0.9144736090 24.8840927236
3 1.1593837602 31.5484369467
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.354737105457673
@@ 8 2 -106.333438015236339
@@ 8 3 -106.088527863967329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9775 %
Double Excitation Contribution (+/-): 0.2426 % / 0.7800 %
||T1||/||T2|| : 9.8386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667482 |
| 6 3 | 2 1 | 16 | | -0.209464 |
| 7 2 | 1 1 | 7 | | 0.667482 |
| 7 2 | 2 1 | 8 | | -0.209464 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004668 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004827 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004827 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004668 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011073 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006604 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004432 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004428 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010109 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008079 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006824 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006988 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006563 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009764 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007229 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012617 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005038 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004762 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007949 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004731 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006870 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005696 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005622 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004432 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004428 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007229 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008079 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006824 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006988 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010109 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006563 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009764 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012617 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005038 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006870 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005696 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007949 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004731 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004762 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005622 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004931 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004297 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004256 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006030 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005586 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004736 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018803 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006796 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006507 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013063 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016365 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010016 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014326 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015632 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005285 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006751 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006072 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005888 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008430 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017404 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008381 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005894 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008370 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004135 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005344 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004931 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004297 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004256 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006030 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005586 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004736 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011073 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015632 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005285 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006604 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006751 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013063 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016365 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010016 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014326 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006072 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018803 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006796 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006507 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017404 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005888 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008430 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008381 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005894 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008370 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004135 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.004045
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4294 %
Double Excitation Contribution (+/-): 0.2941 % / 1.2764 %
||T1||/||T2|| : 7.9165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676427 |
| 7 2 | 1 1 | 7 | | -0.676427 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035232 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.3487 %
Double Excitation Contribution (+/-): 0.4080 % / 23.2433 %
||T1||/||T2|| : 1.7967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.868175 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.295013 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.104685 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.295013 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.104685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.174755
Printed all double excitations greater than 0.097265
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.159384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893168 24.304350
2 0.914482 24.884314
3 1.159640 31.555409
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.159640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893169 24.304361
2 0.914482 24.884325
3 1.159639 31.555373
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -106.088272958168488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9786 %
Double Excitation Contribution (+/-): 0.2422 % / 0.7792 %
||T1||/||T2|| : 9.8441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667491 |
| 6 3 | 2 1 | 16 | | -0.209446 |
| 7 2 | 1 1 | 7 | | 0.667491 |
| 7 2 | 2 1 | 8 | | -0.209446 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004666 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004826 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004826 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004666 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.011061 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006603 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004430 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004424 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010105 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006071 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004365 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008075 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006821 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006985 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005780 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006560 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009762 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007227 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012603 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.005035 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004760 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007946 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004730 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006869 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005694 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005621 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004430 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004424 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007227 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008075 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006821 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006985 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005780 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010105 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006071 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006560 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009762 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004365 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012603 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.005035 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006869 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005694 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007946 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004730 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004760 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005621 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004925 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004292 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004255 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006029 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005584 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004734 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018787 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006794 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006506 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.013047 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016348 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010004 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014311 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015617 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005283 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006750 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004197 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006071 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005885 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008427 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006301 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007746 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004240 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017386 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008376 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005892 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008368 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005455 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004131 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005339 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005455 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004925 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004292 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004255 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006029 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005584 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004734 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.011061 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015617 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005283 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006603 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006750 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004197 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.013047 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016348 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010004 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014311 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006071 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018787 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006794 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006506 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017386 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005885 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008427 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006301 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007746 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004240 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008376 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005892 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008368 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004131 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198976
Printed all double excitations greater than 0.004043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4313 %
Double Excitation Contribution (+/-): 0.2937 % / 1.2750 %
||T1||/||T2|| : 7.9214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676439 |
| 7 2 | 1 1 | 7 | | -0.676439 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.035203 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.035203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025049
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7361 %
Double Excitation Contribution (+/-): 0.4036 % / 22.8603 %
||T1||/||T2|| : 1.8162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 23 | | 0.870372 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.292362 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.103914 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.292362 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.103914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.175198
Printed all double excitations greater than 0.096465
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= 0.914482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893112 24.302818
2 0.914603 24.887610
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= 0.914603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893112 24.302823
2 0.914603 24.887614
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.333308609393072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9942 %
Double Excitation Contribution (+/-): 0.2374 % / 0.7683 %
||T1||/||T2|| : 9.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667566 |
| 6 3 | 2 1 | 16 | | -0.209378 |
| 7 2 | 1 1 | 7 | | 0.667566 |
| 7 2 | 2 1 | 8 | | -0.209378 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004646 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004817 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004817 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004646 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010904 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006598 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004414 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004377 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010068 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004358 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008015 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006751 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006956 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005778 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006507 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009731 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007194 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012361 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004982 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004016 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007917 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005672 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005604 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004414 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004377 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007194 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008015 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006751 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006956 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005778 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010068 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006507 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009731 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004358 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012361 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004982 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004016 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006849 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005672 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007917 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005604 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004874 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004250 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004239 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006008 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005569 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004722 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018580 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006777 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006503 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012787 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016087 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009820 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014089 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015422 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005269 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006745 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004195 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006040 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005859 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008392 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006294 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007738 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004246 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017108 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008306 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005873 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008345 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005452 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004099 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005308 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005452 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004874 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004250 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004239 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006008 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005569 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004722 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010904 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015422 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005269 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006598 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006745 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004195 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012787 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016087 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009820 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014089 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006040 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018580 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006777 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006503 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017108 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005859 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008392 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006294 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007738 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004246 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008306 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005873 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008345 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004099 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.004012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4618 %
Double Excitation Contribution (+/-): 0.2877 % / 1.2505 %
||T1||/||T2|| : 8.0008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.676563 |
| 7 2 | 1 1 | 7 | | -0.676563 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.034523 |
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | 0.034523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198456
Printed all double excitations greater than 0.024805
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.893112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893110 24.302772
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -106.354801171741300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9954 %
Double Excitation Contribution (+/-): 0.2371 % / 0.7676 %
||T1||/||T2|| : 9.9267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 15 | | 0.667571 |
| 6 3 | 2 1 | 16 | | -0.209374 |
| 7 2 | 1 1 | 7 | | 0.667571 |
| 7 2 | 2 1 | 8 | | -0.209374 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004643 |
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004816 |
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004816 |
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004643 |
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | 0.010891 |
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006596 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004412 |
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004374 |
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010064 |
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006069 |
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.004357 |
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008012 |
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006747 |
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006953 |
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005777 |
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006504 |
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.009729 |
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.007192 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012350 |
| 2 4 5 2 | 6 2 1 1 | 39 16 | (-) 1950 | 0.004981 |
| 2 4 5 2 | 7 2 1 1 | 40 16 | (-) 1951 | -0.004742 |
| 2 4 5 2 | 5 3 1 1 | 38 17 | (+) 1989 | 0.004013 |
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007914 |
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004719 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006846 |
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005671 |
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005603 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | 0.004412 |
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | -0.004374 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.007192 |
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008012 |
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006747 |
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006953 |
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005777 |
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010064 |
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006069 |
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006504 |
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009729 |
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.004357 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012350 |
| 5 1 3 2 | 14 5 1 1 | 33 19 | (-) 3584 | 0.004981 |
| 5 1 3 2 | 13 6 1 1 | 32 20 | (+) 3623 | 0.004013 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006846 |
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005671 |
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007914 |
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004719 |
| 3 1 5 2 | 1 5 1 1 | 34 19 | (-) 3585 | -0.004742 |
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005603 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004865 |
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004243 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004237 |
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006006 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005566 |
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.004719 |
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | 0.018562 |
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006774 |
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.006501 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012773 |
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016072 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009809 |
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.014076 |
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | 0.015405 |
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005267 |
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.006743 |
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.004194 |
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.006039 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.005855 |
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008388 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.006292 |
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.007737 |
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004247 |
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.017093 |
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008300 |
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005871 |
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008343 |
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005451 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (+) 4743 | 0.004094 |
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.005302 |
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005451 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004865 |
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004243 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004237 |
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006006 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005566 |
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.004719 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.010891 |
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.015405 |
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005267 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006596 |
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.006743 |
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.004194 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012773 |
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016072 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009809 |
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.014076 |
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.006039 |
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018562 |
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006774 |
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.006501 |
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.017093 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.005855 |
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008388 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.006292 |
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.007737 |
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004247 |
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008300 |
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005871 |
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008343 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (+) 5175 | 0.004094 |
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.005302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.004009
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9296163123
Total MP2 energy: -107.2271138243
Total CC2 energy: -107.2280928957
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7145198 | 19.44307 | 156818.976 | 96.80 |
| ^1Ag | 2 | 0.7395835 | 20.12509 | 162319.808 | 96.82 |
| ^1Ag | 3 | 0.8146720 | 22.16835 | 178799.828 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6276228 | 17.07849 | 137747.292 | 99.50 |
| ^3Ag | 2 | 0.7069677 | 19.23757 | 155161.481 | 98.76 |
| ^3Ag | 3 | 0.7983546 | 21.72433 | 175218.571 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 |
| ^1B3u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 |
| ^1B3u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 |
| ^3B3u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 |
| ^3B3u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6472158 | 17.61164 | 142047.457 | 97.06 |
| ^1B2u | 2 | 0.7060181 | 19.21173 | 154953.055 | 96.51 |
| ^1B2u | 3 | 1.0005670 | 27.22681 | 219599.063 | 96.81 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5616697 | 15.28381 | 123272.260 | 99.35 |
| ^3B2u | 2 | 0.6916743 | 18.82141 | 151804.954 | 98.95 |
| ^3B2u | 3 | 0.9849423 | 26.80164 | 216169.841 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9965474 | 27.11743 | 218716.877 | 97.01 |
| ^1B1g | 2 | 1.0006074 | 27.22791 | 219607.939 | 97.10 |
| ^1B1g | 3 | 1.2354731 | 33.61893 | 271155.002 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9831576 | 26.75308 | 215778.148 | 99.08 |
| ^3B1g | 2 | 1.0020156 | 27.26623 | 219917.008 | 99.00 |
| ^3B1g | 3 | 1.2188759 | 33.16730 | 267512.335 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6839500 | 18.61123 | 150109.676 | 96.92 |
| ^1B1u | 2 | 0.7218360 | 19.64216 | 158424.696 | 96.31 |
| ^1B1u | 3 | 0.7895555 | 21.48490 | 173287.401 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6206238 | 16.88803 | 136211.169 | 99.49 |
| ^3B1u | 2 | 0.7051489 | 19.18808 | 154762.296 | 99.00 |
| ^3B1u | 3 | 0.7818862 | 21.27621 | 171604.194 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 |
| ^1B2g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 |
| ^1B2g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 |
| ^3B2g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 |
| ^3B2g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6367081 | 17.32571 | 139741.283 | 96.65 |
| ^1B3g | 2 | 0.6769711 | 18.42132 | 148577.981 | 97.13 |
| ^1B3g | 3 | 1.0458463 | 28.45893 | 229536.732 | 96.24 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5931812 | 16.14128 | 130188.221 | 99.20 |
| ^3B3g | 2 | 0.6685907 | 18.19328 | 146738.694 | 99.15 |
| ^3B3g | 3 | 1.0346159 | 28.15333 | 227071.934 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9223915 | 25.09955 | 202441.535 | 97.53 |
| ^1Au | 2 | 0.9252321 | 25.17685 | 203064.969 | 97.26 |
| ^1Au | 3 | 1.2084523 | 32.88366 | 265224.618 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8959984 | 24.38136 | 196648.927 | 99.26 |
| ^3Au | 2 | 0.9228913 | 25.11315 | 202551.217 | 99.09 |
| ^3Au | 3 | 1.1882918 | 32.33507 | 260799.909 | 99.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5135730604
2 ^1Ag -106.4885094262
3 ^1Ag -106.4134209294
1 ^3Ag -106.6004700477
2 ^3Ag -106.5211251651
3 ^3Ag -106.4297383373
1 ^1B3u -106.5808770534
2 ^1B3u -106.5220748229
3 ^1B3u -106.2275259320
1 ^3B3u -106.6664231467
2 ^3B3u -106.5364186237
3 ^3B3u -106.2431506199
1 ^1B2u -106.5808770534
2 ^1B2u -106.5220748229
3 ^1B2u -106.2275259320
1 ^3B2u -106.6664231467
2 ^3B2u -106.5364186237
3 ^3B2u -106.2431506199
1 ^1B1g -106.2315454681
2 ^1B1g -106.2274854903
3 ^1B1g -105.9926197879
1 ^3B1g -106.2449353058
2 ^3B1g -106.2260772688
3 ^3B1g -106.0092170023
1 ^1B1u -106.5441428804
2 ^1B1u -106.5062568617
3 ^1B1u -106.4385373964
1 ^3B1u -106.6074691384
2 ^3B1u -106.5229439843
3 ^3B1u -106.4462066502
1 ^1B2g -106.5913847567
2 ^1B2g -106.5511217984
3 ^1B2g -106.1822465830
1 ^3B2g -106.6349117071
2 ^3B2g -106.5595022072
3 ^3B2g -106.1934770299
1 ^1B3g -106.5913847567
2 ^1B3g -106.5511217984
3 ^1B3g -106.1822465830
1 ^3B3g -106.6349117071
2 ^3B3g -106.5595022072
3 ^3B3g -106.1934770299
1 ^1Au -106.3057013867
2 ^1Au -106.3028608089
3 ^1Au -106.0196406067
1 ^3Au -106.3320944488
2 ^3Au -106.3052016354
3 ^3Au -106.0398010638
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2280928957
Total CCSD energy: -107.2398485556
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7141161 | 19.43209 | 156730.361 | 96.01 |
| ^1Ag | 2 | 0.7370071 | 20.05498 | 161754.354 | 95.92 |
| ^1Ag | 3 | 0.8154261 | 22.18887 | 178965.342 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6262898 | 17.04221 | 137454.728 | 99.37 |
| ^3Ag | 2 | 0.7070542 | 19.23992 | 155180.462 | 98.62 |
| ^3Ag | 3 | 0.7997650 | 21.76271 | 175528.128 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 |
| ^1B3u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 |
| ^1B3u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 |
| ^3B3u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 |
| ^3B3u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6446296 | 17.54126 | 141479.842 | 95.99 |
| ^1B2u | 2 | 0.7032639 | 19.13679 | 154348.593 | 95.66 |
| ^1B2u | 3 | 0.9971276 | 27.13322 | 218844.202 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5603123 | 15.24687 | 122974.345 | 99.18 |
| ^3B2u | 2 | 0.6885926 | 18.73756 | 151128.615 | 98.74 |
| ^3B2u | 3 | 0.9816729 | 26.71268 | 215452.301 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9915547 | 26.98158 | 217621.094 | 96.14 |
| ^1B1g | 2 | 0.9946150 | 27.06485 | 218292.763 | 96.08 |
| ^1B1g | 3 | 1.2191019 | 33.17345 | 267561.946 | 86.20 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9778698 | 26.60919 | 214617.607 | 98.85 |
| ^3B1g | 2 | 0.9961931 | 27.10779 | 218639.110 | 98.75 |
| ^3B1g | 3 | 1.2109890 | 32.95269 | 265781.353 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6811905 | 18.53614 | 149504.038 | 95.73 |
| ^1B1u | 2 | 0.7202355 | 19.59860 | 158073.420 | 95.35 |
| ^1B1u | 3 | 0.7914587 | 21.53669 | 173705.102 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6193446 | 16.85322 | 135930.425 | 99.35 |
| ^3B1u | 2 | 0.7038657 | 19.15316 | 154480.672 | 98.83 |
| ^3B1u | 3 | 0.7842229 | 21.33979 | 172117.038 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 |
| ^1B2g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 |
| ^1B2g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 |
| ^3B2g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 |
| ^3B2g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6337360 | 17.24483 | 139088.982 | 95.62 |
| ^1B3g | 2 | 0.6752816 | 18.37535 | 148207.187 | 96.27 |
| ^1B3g | 3 | 1.0439784 | 28.40810 | 229126.762 | 95.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5915199 | 16.09607 | 129823.603 | 99.05 |
| ^3B3g | 2 | 0.6659358 | 18.12103 | 146156.003 | 98.92 |
| ^3B3g | 3 | 1.0333543 | 28.11900 | 226795.042 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9197631 | 25.02803 | 201864.662 | 97.03 |
| ^1Au | 2 | 0.9199810 | 25.03396 | 201912.497 | 96.11 |
| ^1Au | 3 | 1.2005338 | 32.66819 | 263486.713 | 95.35 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8935184 | 24.31387 | 196104.625 | 99.17 |
| ^3Au | 2 | 0.9168595 | 24.94901 | 201227.389 | 98.79 |
| ^3Au | 3 | 1.1774844 | 32.04098 | 258427.958 | 97.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5257324801
2 ^1Ag -106.5028414820
3 ^1Ag -106.4244224505
1 ^3Ag -106.6135587290
2 ^3Ag -106.5327943404
3 ^3Ag -106.4400835498
1 ^1B3u -106.5952189557
2 ^1B3u -106.5365846146
3 ^1B3u -106.2427209940
1 ^3B3u -106.6795362059
2 ^3B3u -106.5512559135
3 ^3B3u -106.2581756338
1 ^1B2u -106.5952189557
2 ^1B2u -106.5365846146
3 ^1B2u -106.2427209940
1 ^3B2u -106.6795362059
2 ^3B2u -106.5512559135
3 ^3B2u -106.2581756338
1 ^1B1g -106.2482938822
2 ^1B1g -106.2452335350
3 ^1B1g -106.0207466174
1 ^3B1g -106.2619787762
2 ^3B1g -106.2436554624
3 ^3B1g -106.0288595963
1 ^1B1u -106.5586580322
2 ^1B1u -106.5196130531
3 ^1B1u -106.4483898669
1 ^3B1u -106.6205039608
2 ^3B1u -106.5359828168
3 ^3B1u -106.4556256227
1 ^1B2g -106.6061125191
2 ^1B2g -106.5645669165
3 ^1B2g -106.1958702028
1 ^3B2g -106.6483286929
2 ^3B2g -106.5739127992
3 ^3B2g -106.2064943025
1 ^1B3g -106.6061125191
2 ^1B3g -106.5645669165
3 ^1B3g -106.1958702028
1 ^3B3g -106.6483286929
2 ^3B3g -106.5739127992
3 ^3B3g -106.2064943025
1 ^1Au -106.3200854724
2 ^1Au -106.3198675212
3 ^1Au -106.0393147453
1 ^3Au -106.3463301333
2 ^3Au -106.3229891018
3 ^3Au -106.0623641298
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2398485556
Total CC3 energy: -107.2479116242
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7134652 | 19.41438 | 156587.514 | 95.17 |
| ^1Ag | 2 | 0.7352208 | 20.00638 | 161362.309 | 95.06 |
| ^1Ag | 3 | 0.8137847 | 22.14421 | 178605.089 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6266619 | 17.05234 | 137536.387 | 99.26 |
| ^3Ag | 2 | 0.7063219 | 19.22000 | 155019.733 | 98.26 |
| ^3Ag | 3 | 0.7985233 | 21.72892 | 175255.608 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 |
| ^1B3u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 |
| ^1B3u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 |
| ^3B3u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 |
| ^3B3u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6446452 | 17.54169 | 141483.268 | 95.27 |
| ^1B2u | 2 | 0.7023969 | 19.11319 | 154158.298 | 94.68 |
| ^1B2u | 3 | 0.9943407 | 27.05739 | 218232.559 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5610883 | 15.26799 | 123144.643 | 99.05 |
| ^3B2u | 2 | 0.6882371 | 18.72788 | 151050.574 | 98.46 |
| ^3B2u | 3 | 0.9795319 | 26.65442 | 214982.396 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9893234 | 26.92086 | 217131.377 | 95.18 |
| ^1B1g | 2 | 0.9924950 | 27.00716 | 217827.470 | 95.07 |
| ^1B1g | 3 | 1.1769332 | 32.02598 | 258306.980 | 15.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9761950 | 26.56362 | 214250.033 | 98.53 |
| ^3B1g | 2 | 0.9940900 | 27.05057 | 218177.543 | 98.40 |
| ^3B1g | 3 | 1.2099062 | 32.92322 | 265543.710 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6803435 | 18.51309 | 149318.138 | 94.94 |
| ^1B1u | 2 | 0.7191063 | 19.56788 | 157825.590 | 94.35 |
| ^1B1u | 3 | 0.7904351 | 21.50883 | 173480.461 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6197630 | 16.86461 | 136022.255 | 99.24 |
| ^3B1u | 2 | 0.7039741 | 19.15611 | 154504.459 | 98.55 |
| ^3B1u | 3 | 0.7832101 | 21.31223 | 171894.736 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 |
| ^1B2g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 |
| ^1B2g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 |
| ^3B2g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 |
| ^3B2g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6333558 | 17.23449 | 139005.532 | 94.81 |
| ^1B3g | 2 | 0.6753447 | 18.37706 | 148221.018 | 95.51 |
| ^1B3g | 3 | 1.0405844 | 28.31574 | 228381.866 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5914468 | 16.09409 | 129807.572 | 98.87 |
| ^3B3g | 2 | 0.6663743 | 18.13297 | 146252.248 | 98.71 |
| ^3B3g | 3 | 1.0305729 | 28.04331 | 226184.595 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9179125 | 24.97767 | 201458.515 | 95.16 |
| ^1Au | 2 | 0.9184373 | 24.99195 | 201573.676 | 96.45 |
| ^1Au | 3 | 1.1987693 | 32.62017 | 263099.443 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8931105 | 24.30277 | 196015.086 | 99.00 |
| ^3Au | 2 | 0.9146030 | 24.88761 | 200732.158 | 98.46 |
| ^3Au | 3 | 1.1596387 | 31.55537 | 254511.266 | 76.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5344464072
2 ^1Ag -106.5126908416
3 ^1Ag -106.4341269550
1 ^3Ag -106.6212497292
2 ^3Ag -106.5415897415
3 ^3Ag -106.4493883117
1 ^1B3u -106.6032664161
2 ^1B3u -106.5455147278
3 ^1B3u -106.2535709149
1 ^3B3u -106.6868233429
2 ^3B3u -106.5596745627
3 ^3B3u -106.2683797454
1 ^1B2u -106.6032664161
2 ^1B2u -106.5455147278
3 ^1B2u -106.2535709149
1 ^3B2u -106.6868233429
2 ^3B2u -106.5596745627
3 ^3B2u -106.2683797454
1 ^1B1g -106.2585882685
2 ^1B1g -106.2554166335
3 ^1B1g -106.0709784125
1 ^3B1g -106.2717166362
2 ^3B1g -106.2538215826
3 ^3B1g -106.0380054457
1 ^1B1u -106.5675681221
2 ^1B1u -106.5288053180
3 ^1B1u -106.4574764782
1 ^3B1u -106.6281486234
2 ^3B1u -106.5439375036
3 ^3B1u -106.4647015738
1 ^1B2g -106.6145558148
2 ^1B2g -106.5725669690
3 ^1B2g -106.2073272660
1 ^3B2g -106.6564648031
2 ^3B2g -106.5815373435
3 ^3B2g -106.2173387722
1 ^1B3g -106.6145558148
2 ^1B3g -106.5725669690
3 ^1B3g -106.2073272660
1 ^3B3g -106.6564648031
2 ^3B3g -106.5815373435
3 ^3B3g -106.2173387722
1 ^1Au -106.3299990824
2 ^1Au -106.3294743714
3 ^1Au -106.0491423469
1 ^3Au -106.3548011717
2 ^3Au -106.3333086094
3 ^3Au -106.0882729582
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 4584.257 972.903
Date and time (Linux) : Wed Oct 9 09:33:46 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 16 minutes 25 seconds
Total wall time used in DALTON: 16 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 09:33:46 2019
Host name : nazare024.cluster
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