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BSE-PES/Data/diatomics/N2/TZ/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 08:31:21 2019
Host name : nazare024.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 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 0.36 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.10 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-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 08:31:21 2019
Host name : nazare024.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -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 : 0.154 0.031
.-----------------------------------.
| --- 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 08:31:21 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 : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 08:31:21 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster MP2 energy : -107.2711146564517435
Iter. 1: Coupled cluster CC2 energy : -107.2711075876431579
Iter. 2: Coupled cluster CC2 energy : -107.2721688347049991
Iter. 3: Coupled cluster CC2 energy : -107.2722259351351255
Iter. 4: Coupled cluster CC2 energy : -107.2722053766480030
Iter. 5: Coupled cluster CC2 energy : -107.2722055765519684
Iter. 6: Coupled cluster CC2 energy : -107.2722063463224629
Iter. 7: Coupled cluster CC2 energy : -107.2722063345465102
Iter. 8: Coupled cluster CC2 energy : -107.2722063223322237
Iter. 9: Coupled cluster CC2 energy : -107.2722063228085005
CC2 energy converged to within 0.10D-07 is -107.272206322809
Final 2-norm of the CC vector function: 8.97655965D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total MP2 energy: -107.2711146565
Total CC2 energy: -107.2722063228
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7143352094 19.4380498387
2 0.7398512492 20.1323766009
3 0.8149840411 22.1768438687
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.557871113372570
@@ 1 2 -106.532355073584426
@@ 1 3 -106.457222281659341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7980 %
Double Excitation Contribution : 3.2020 %
||T1||/||T2|| : 5.4982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.391070 |
| 1 1 | 2 3 | 28 | | 0.245432 |
| 5 5 | 1 2 | 68 | | 0.862684 |
+-----------------------------------------------------------------------------+
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.051343 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.037546 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.041673 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.037546 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.041673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196772
Printed all double excitations greater than 0.035788
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8103 %
Double Excitation Contribution : 3.1897 %
||T1||/||T2|| : 5.5091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.886825 |
| 5 5 | 1 2 | 68 | | 0.394042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.053744 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.063303 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.035964 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.035964 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.039552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196784
Printed all double excitations greater than 0.035720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0131 %
Double Excitation Contribution : 3.9869 %
||T1||/||T2|| : 4.9074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.936168 |
| 5 5 | 1 2 | 68 | | -0.210573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.074257 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.050664 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.046831 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.043469 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.045616 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.043469 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.045616 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.039993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.195973
Printed all double excitations greater than 0.039934
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6278657143 17.0850951846
2 0.7071476114 19.2424653464
3 0.7986415939 21.7321432579
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.644340608489216
@@ 1 2 -106.565058711430453
@@ 1 3 -106.473564728899646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5010 %
Double Excitation Contribution (+/-): 0.1662 % / 0.3328 %
||T1||/||T2|| : 14.1209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.645919 |
| 5 5 | 1 2 | 68 | | 0.715176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.002855 |
| 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | 0.003883 |
| 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004566 |
| 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003799 |
| 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | -0.003770 |
| 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003881 |
| 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003218 |
| 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003442 |
| 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | 0.005032 |
| 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009442 |
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003706 |
| 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.003869 |
| 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004761 |
| 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003781 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.011511 |
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.010334 |
| 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005753 |
| 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005933 |
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005339 |
| 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | -0.003152 |
| 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.003869 |
| 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004761 |
| 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003781 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.011511 |
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.010334 |
| 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005753 |
| 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005933 |
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005339 |
| 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | 0.003152 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003592 |
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.004373 |
| 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003389 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.012005 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.005655 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | -0.004026 |
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.009183 |
| 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | 0.007960 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.009092 |
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | -0.003303 |
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | 0.004876 |
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008802 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010361 |
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008650 |
| 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003498 |
| 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003718 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010361 |
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008650 |
| 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003498 |
| 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003718 |
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.010337 |
| 5 5 5 5 | 4 1 2 2 | 71 68 | (-) 2553 | -0.003067 |
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.007486 |
| 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | 0.003373 |
| 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003152 |
| 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003373 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.004905 |
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.004727 |
| 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004437 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.003732 |
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.005509 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.005301 |
| 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004384 |
| 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.002976 |
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.002880 |
| 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003907 |
| 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003152 |
| 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003373 |
| 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | -0.003373 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.004905 |
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.004727 |
| 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004437 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.003732 |
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.005509 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.005301 |
| 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004384 |
| 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.002976 |
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.002880 |
| 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003907 |
| 5 5 1 1 | 6 1 3 2 | 34 15 | (+) 7194 | 0.003055 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.006347 |
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.005593 |
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.004415 |
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003701 |
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004770 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.004130 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008105 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006788 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.010257 |
| 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003653 |
| 6 5 2 1 | 3 1 1 3 | 45 29 | (-) 7637 | -0.003631 |
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003701 |
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004770 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.004130 |
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008105 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006788 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.010257 |
| 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003653 |
| 7 5 3 1 | 3 1 1 3 | 53 29 | (-) 8025 | -0.003631 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.005549 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.004598 |
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | -0.004841 |
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004631 |
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.005454 |
| 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | -0.005606 |
| 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004211 |
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.006874 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.008731 |
| 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.002995 |
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.006874 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.008731 |
| 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.002995 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003876 |
| 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | -0.004739 |
| 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004547 |
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.004783 |
| 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004911 |
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003277 |
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.004783 |
| 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004911 |
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7568 %
Double Excitation Contribution (+/-): 0.3668 % / 0.8764 %
||T1||/||T2|| : 8.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.729944 |
| 1 1 | 2 3 | 28 | | -0.336399 |
| 5 5 | 1 2 | 68 | | -0.576458 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.031569 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6606 %
Double Excitation Contribution (+/-): 0.3831 % / 0.9563 %
||T1||/||T2|| : 8.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.910836 |
| 5 5 | 1 2 | 68 | | -0.354188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.025448 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.031894 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023146
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6464484669 17.5907576040
2 0.7064049978 19.2222578029
3 1.0009221786 27.2364779675
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.625757855937820
@@ 2 2 -106.565801325011890
@@ 2 3 -106.271284144160376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0575 %
Double Excitation Contribution : 2.9425 %
||T1||/||T2|| : 5.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.974205 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.051426 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044952 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.039329 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.043593 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.047852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5036 %
Double Excitation Contribution : 3.4964 %
||T1||/||T2|| : 5.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.977133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.037629 |
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.043505 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039260 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043317 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039610 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043501 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.045241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution : 3.1978 %
||T1||/||T2|| : 5.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.972948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.045929 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051528 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063462 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.051035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611155559 15.2687309771
2 0.6920215894 18.8308653519
3 0.9853204348 26.8119329210
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.711090766935243
@@ 2 2 -106.580184733365954
@@ 2 3 -106.286885888016698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3506 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4883 %
||T1||/||T2|| : 12.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.954015 |
| 6 5 | 2 2 | 47 | | -0.245285 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.018604 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.017321 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019792 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.018398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9519 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7623 %
||T1||/||T2|| : 9.7165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.978778 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.021245 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021509 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021699 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.022271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.3391 % / 0.7314 %
||T1||/||T2|| : 9.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.950185 |
| 6 5 | 2 2 | 47 | | -0.231995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.022118 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.022161 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.021912 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026569 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020712 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6464484669 17.5907576040
2 0.7064049978 19.2222578029
3 1.0009221786 27.2364779675
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.625757855937820
@@ 3 2 -106.565801325011876
@@ 3 3 -106.271284144160376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0575 %
Double Excitation Contribution : 2.9425 %
||T1||/||T2|| : 5.7432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.974205 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.039329 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.043593 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.051426 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044952 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.047852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197036
Printed all double excitations greater than 0.034308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5036 %
Double Excitation Contribution : 3.4964 %
||T1||/||T2|| : 5.2536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.977133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.037629 |
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.043505 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039610 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043501 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039260 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043317 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.045241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196472
Printed all double excitations greater than 0.037397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8022 %
Double Excitation Contribution : 3.1978 %
||T1||/||T2|| : 5.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.972948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051528 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.051035 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063462 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.045929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196776
Printed all double excitations greater than 0.035765
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5611155559 15.2687309771
2 0.6920215894 18.8308653519
3 0.9853204348 26.8119329210
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.711090766935243
@@ 3 2 -106.580184733365940
@@ 3 3 -106.286885888016684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3506 %
Double Excitation Contribution (+/-): 0.1611 % / 0.4883 %
||T1||/||T2|| : 12.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.954015 |
| 7 5 | 2 2 | 47 | | -0.245285 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.017321 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019792 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.018604 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.018398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9519 %
Double Excitation Contribution (+/-): 0.2858 % / 0.7623 %
||T1||/||T2|| : 9.7165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.978778 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.021245 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021699 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021509 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.022271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9295 %
Double Excitation Contribution (+/-): 0.3391 % / 0.7314 %
||T1||/||T2|| : 9.6130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.950185 |
| 7 5 | 2 2 | 47 | | -0.231995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.021912 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024629 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026569 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.022118 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.022161 |
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9969450436 27.1282546188
2 1.0010191632 27.2391170522
3 1.2359370563 33.6315580987
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.275261279163942
@@ 4 2 -106.271187159578972
@@ 4 3 -106.036269266493122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.1283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0044 %
Double Excitation Contribution : 2.9956 %
||T1||/||T2|| : 5.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.694958 |
| 3 2 | 1 1 | 10 | | 0.694958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038727 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044537 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041042 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038727 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041042 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.196982
Printed all double excitations greater than 0.034615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0903 %
Double Excitation Contribution : 2.9097 %
||T1||/||T2|| : 5.7765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.695375 |
| 3 2 | 1 1 | 10 | | 0.695375 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038763 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.038711 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.038711 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.038763 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.038711 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.038711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.6316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0468 %
Double Excitation Contribution : 2.9532 %
||T1||/||T2|| : 5.7325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.981312 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.044855 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.036584 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.040906 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.041557 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.036584 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.040906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197025
Printed all double excitations greater than 0.034370
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9835765505 26.7644794151
2 1.0023987487 27.2766574828
3 1.2193668067 33.1806586699
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.288629772324995
@@ 4 2 -106.269807574097641
@@ 4 3 -106.052839516111234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.7645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0767 %
Double Excitation Contribution (+/-): 0.2670 % / 0.6563 %
||T1||/||T2|| : 10.3588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700975 |
| 3 2 | 1 1 | 10 | | 0.700975 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007467 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004291 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004299 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004722 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005394 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008449 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005826 |
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004468 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005518 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007919 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004842 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007832 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.007904 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005988 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005394 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008449 |
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004468 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005826 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004291 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004299 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007467 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004722 |
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005158 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.007668 |
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005158 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.007490 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.008800 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005592 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005518 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007919 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.007904 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004842 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007832 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005988 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.007490 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.008800 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005592 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012627 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019200 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011043 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010751 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | 0.004926 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.006421 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007400 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008248 |
| 4 1 1 1 | 1 1 3 3 | 7 27 | (-) 3570 | -0.003982 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018080 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005803 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013406 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016834 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007996 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010463 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006243 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.005364 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004667 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.007474 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005721 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.008041 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016323 |
| 2 1 3 1 | 7 1 1 3 | 23 27 | (+) 3586 | -0.004259 |
| 2 1 3 1 | 7 1 1 3 | 23 27 | (-) 3586 | 0.003893 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (+) 3609 | -0.003851 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.006091 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005839 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006412 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.010151 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.008433 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006243 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.005364 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004667 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.007474 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | 0.005721 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.012627 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.019200 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011043 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010751 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | 0.004926 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | -0.006421 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007400 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008248 |
| 2 2 3 2 | 7 7 1 1 | 23 46 | (-) 4137 | -0.003982 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016323 |
| 4 3 1 3 | 3 1 1 1 | 3 47 | (-) 4146 | 0.003893 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.008433 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018080 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013406 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.016834 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007996 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010463 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (+) 4176 | -0.003851 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.006091 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.005839 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.006412 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005803 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.008041 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.010151 |
| 8 3 5 3 | 2 3 1 1 | 25 49 | (+) 4226 | 0.004259 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007081 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005840 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007081 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005840 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.003979 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.003979 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004022 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.003844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9936 %
Double Excitation Contribution (+/-): 0.2776 % / 0.7288 %
||T1||/||T2|| : 9.9179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.702180 |
| 3 2 | 1 1 | 10 | | 0.702180 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.021335 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.021335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1772 %
Double Excitation Contribution (+/-): 0.2027 % / 0.6201 %
||T1||/||T2|| : 10.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.989844 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.019154 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.020329 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.020600 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.020329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018142
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6834776772 18.5983736720
2 0.7220872921 19.6489947394
3 0.7892480293 21.4765313614
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.588728645653845
@@ 5 2 -106.550119030673045
@@ 5 3 -106.482958293539028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9158 %
Double Excitation Contribution : 3.0842 %
||T1||/||T2|| : 5.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.942192 |
| 5 1 | 1 3 | 29 | | 0.229467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036416 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.039650 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.039650 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.039295 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.087238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196892
Printed all double excitations greater than 0.035124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3109 %
Double Excitation Contribution : 3.6891 %
||T1||/||T2|| : 5.1095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.207341 |
| 1 5 | 2 2 | 73 | | 0.504704 |
| 5 1 | 1 3 | 29 | | 0.812352 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049255 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.050613 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.077105 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196276
Printed all double excitations greater than 0.038414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1850 %
Double Excitation Contribution : 3.8150 %
||T1||/||T2|| : 5.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.843525 |
| 5 1 | 1 3 | 29 | | -0.471898 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.042747 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.042830 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.042747 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.042830 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.074134 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045997 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196148
Printed all double excitations greater than 0.039064
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 72
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 73
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6206466710 16.8886550243
2 0.7052095679 19.1897285010
3 0.7816127691 21.2687653641
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.651559651770441
@@ 5 2 -106.566996754896451
@@ 5 3 -106.490593553681833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4868 %
Double Excitation Contribution (+/-): 0.1410 % / 0.3722 %
||T1||/||T2|| : 13.9225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.852922 |
| 5 1 | 1 3 | 29 | | 0.465326 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014507 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199486
Printed all double excitations greater than 0.014328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.2622 % / 0.7404 %
||T1||/||T2|| : 9.9371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.466247 |
| 1 5 | 2 2 | 73 | | 0.588461 |
| 5 1 | 1 3 | 29 | | 0.647330 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.026144 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.024243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6282 %
Double Excitation Contribution (+/-): 0.3885 % / 0.9833 %
||T1||/||T2|| : 8.4792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.785321 |
| 5 1 | 1 3 | 29 | | -0.572421 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.028060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023425
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6368252755 17.3288972468
2 0.6764858854 18.4081173403
3 1.0461782981 28.4679596220
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.635381047287893
@@ 6 2 -106.595720437405689
@@ 6 3 -106.226028024699332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6498 %
Double Excitation Contribution : 3.3502 %
||T1||/||T2|| : 5.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.419394 |
| 6 1 | 1 3 | 17 | | 0.873231 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.042515 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.038705 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.037199 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.049608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution : 2.8717 %
||T1||/||T2|| : 5.8157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.889862 |
| 6 1 | 1 3 | 17 | | -0.401830 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.039134 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.039601 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.037533 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.037208 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.047415 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.035899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2324 %
Double Excitation Contribution : 3.7676 %
||T1||/||T2|| : 5.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.968068 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061820 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054010 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.075162 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056256 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.053557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038821
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934002804 16.1472430197
2 0.6680564184 18.1787398740
3 1.0349842365 28.1633537103
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.678806042429997
@@ 6 2 -106.604149904447226
@@ 6 3 -106.237222086321054
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1987 %
Double Excitation Contribution (+/-): 0.2143 % / 0.5870 %
||T1||/||T2|| : 11.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.248157 |
| 6 1 | 1 3 | 17 | | 0.930500 |
| 6 1 | 2 3 | 18 | | -0.241334 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.018381 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.019618 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.2103 % / 0.6394 %
||T1||/||T2|| : 10.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.960041 |
| 6 1 | 1 3 | 17 | | -0.226348 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.020720 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.020864 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.019490 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.019189 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.3763 % / 0.8546 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.936574 |
| 6 1 | 2 3 | 18 | | -0.288557 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030365 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.025859 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.028330 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.024738 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.027193 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.025657 |
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6368252755 17.3288972468
2 0.6764858854 18.4081173403
3 1.0461782981 28.4679596220
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.635381047287908
@@ 7 2 -106.595720437405689
@@ 7 3 -106.226028024699332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6498 %
Double Excitation Contribution : 3.3502 %
||T1||/||T2|| : 5.3711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.419394 |
| 7 1 | 1 3 | 17 | | 0.873231 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.042515 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.037199 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.038705 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.049608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1283 %
Double Excitation Contribution : 2.8717 %
||T1||/||T2|| : 5.8157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.889862 |
| 7 1 | 1 3 | 17 | | -0.401830 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.039601 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.039134 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.037208 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.037533 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.047415 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.035899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2324 %
Double Excitation Contribution : 3.7676 %
||T1||/||T2|| : 5.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.968068 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056256 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.053557 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054010 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061820 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.075162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038821
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5934002804 16.1472430197
2 0.6680564184 18.1787398740
3 1.0349842365 28.1633537103
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.678806042429997
@@ 7 2 -106.604149904447226
@@ 7 3 -106.237222086321012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1987 %
Double Excitation Contribution (+/-): 0.2143 % / 0.5870 %
||T1||/||T2|| : 11.1266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.248157 |
| 7 1 | 1 3 | 17 | | 0.930500 |
| 7 1 | 2 3 | 18 | | -0.241334 |
+-----------------------------------------------------------------------------+
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.019618 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.018381 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1503 %
Double Excitation Contribution (+/-): 0.2103 % / 0.6394 %
||T1||/||T2|| : 10.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.960041 |
| 7 1 | 1 3 | 17 | | -0.226348 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.020864 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.020720 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.019189 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.019490 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.199148
Printed all double excitations greater than 0.018436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.3763 % / 0.8546 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.936574 |
| 7 1 | 2 3 | 18 | | -0.288557 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.024738 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.027193 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.025657 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024164 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.025859 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030365 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.028330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9225732938 25.1044963585
2 0.9254532313 25.1828634446
3 1.2080010674 32.8713811704
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.349633029041414
@@ 8 2 -106.346753091531298
@@ 8 3 -106.064205255432285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5269 %
Double Excitation Contribution : 2.4731 %
||T1||/||T2|| : 6.2798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.675134 |
| 7 2 | 1 1 | 10 | | 0.675134 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.035795 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.035795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197511
Printed all double excitations greater than 0.031452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2584 %
Double Excitation Contribution : 2.7416 %
||T1||/||T2|| : 5.9561
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.678004 |
| 7 2 | 1 1 | 10 | | 0.678004 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036349 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.036349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.197239
Printed all double excitations greater than 0.033116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4792 %
Double Excitation Contribution : 2.5208 %
||T1||/||T2|| : 6.2185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.985278 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.035822 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.040520 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.035822 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.040520 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.043052 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.033483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031754
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 10
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8961613032 24.3857895366
2 0.9230460349 25.1173602978
3 1.1878691892 32.3235648980
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.376045019567258
@@ 8 2 -106.349160287957773
@@ 8 3 -106.084337133626676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2586 %
Double Excitation Contribution (+/-): 0.2168 % / 0.5246 %
||T1||/||T2|| : 11.5708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.669250 |
| 6 3 | 2 1 | 19 | | -0.206222 |
| 7 2 | 1 1 | 10 | | 0.669250 |
| 7 2 | 2 1 | 11 | | -0.206222 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004320 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004535 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003523 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003544 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004535 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011304 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003523 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007372 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003743 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004320 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003544 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008277 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005088 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006389 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004926 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004342 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003794 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005157 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006837 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004354 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003559 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004654 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010827 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006291 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004301 |
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.003575 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003599 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005863 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006389 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004926 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008277 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005088 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004654 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004342 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003794 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005157 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006837 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004354 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003559 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006291 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004301 |
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.003575 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005863 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010827 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003599 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004091 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004410 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006116 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005046 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014413 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004755 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007030 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.011324 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013167 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008577 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011025 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003511 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005744 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007298 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006340 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007032 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004172 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004232 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016681 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013034 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007120 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003789 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006522 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005301 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004599 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005841 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006731 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005033 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003924 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005047 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011324 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013167 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008577 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011025 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003511 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005744 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007298 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006340 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007032 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004172 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011304 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014413 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004755 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007372 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007030 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005301 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004599 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004091 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004410 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006116 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005046 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016681 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005841 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006731 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004232 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003743 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013034 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007120 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003789 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006522 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005033 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003924 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.003444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0832 %
Double Excitation Contribution (+/-): 0.2577 % / 0.6591 %
||T1||/||T2|| : 10.3962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.680396 |
| 7 2 | 1 1 | 10 | | -0.680396 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004542 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004302 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004499 |
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004120 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003853 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.003879 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003883 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004302 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004499 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011777 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.003853 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.008091 |
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004120 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.003879 |
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004050 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004418 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004542 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003883 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006692 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005087 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006692 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005087 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.014497 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007031 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006988 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010742 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010063 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005826 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008108 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005826 |
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004513 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004490 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.011285 |
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005133 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.006379 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004442 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004210 |
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005133 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003848 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006692 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.005087 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006692 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.005087 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.014497 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007031 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006988 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010063 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.008108 |
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004513 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004490 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004210 |
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005133 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006379 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004442 |
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005133 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011285 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003848 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004302 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004499 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.006389 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.005261 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015748 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005783 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.007432 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.011966 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.014068 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008957 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011604 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005911 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007553 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.006634 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.007393 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004312 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004634 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017487 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.013853 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.007613 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003879 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006719 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005569 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.004806 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.006049 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.007018 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005343 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004331 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005394 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011966 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.014068 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008957 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011604 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005911 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007553 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006634 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007393 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004312 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011777 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015748 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005783 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008091 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007432 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005569 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004806 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004302 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004499 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006389 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005261 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017487 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006049 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007018 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004634 |
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004050 |
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004418 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013853 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007613 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003879 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006719 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005343 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004331 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.003830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3096 %
Double Excitation Contribution (+/-): 0.1575 % / 0.5329 %
||T1||/||T2|| : 11.9931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.986386 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.017478 |
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.019764 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.017478 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.019764 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.018033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016619
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -107.2722063228085005
Iter. 1: Coupled cluster CCSD energy : -107.2804017548553333
Iter. 2: Coupled cluster CCSD energy : -107.2841471724849782
Iter. 3: Coupled cluster CCSD energy : -107.2840809327394567
Iter. 4: Coupled cluster CCSD energy : -107.2840792316544878
Iter. 5: Coupled cluster CCSD energy : -107.2840852939952327
Iter. 6: Coupled cluster CCSD energy : -107.2840851928259553
Iter. 7: Coupled cluster CCSD energy : -107.2840852326717567
Iter. 8: Coupled cluster CCSD energy : -107.2840852348979581
CCSD energy converged to within 0.10D-07 is -107.284085234898
Final 2-norm of the CC vector function: 1.10563939D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2722063228
Total CCSD energy: -107.2840852349
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7141601305 19.4332856996
2 0.7375646865 20.0701560637
3 0.8160262319 22.2052033222
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.569925104356216
@@ 1 2 -106.546520548410498
@@ 1 3 -106.468059002975892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0479 %
Double Excitation Contribution : 3.9521 %
||T1||/||T2|| : 4.9298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.330958 |
| 1 1 | 2 3 | 28 | | 0.265142 |
| 5 5 | 1 2 | 68 | | 0.876190 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.047107 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.043845 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.059537 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.043569 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.043569 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196008
Printed all double excitations greater than 0.039760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9439 %
Double Excitation Contribution : 4.0561 %
||T1||/||T2|| : 4.8635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.903527 |
| 5 5 | 1 2 | 68 | | 0.337396 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060775 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.073684 |
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.040738 |
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.040738 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195902
Printed all double excitations greater than 0.040280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3640 %
Double Excitation Contribution : 4.6360 %
||T1||/||T2|| : 4.5354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.924837 |
| 5 5 | 1 2 | 68 | | -0.236068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.084621 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.052626 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049127 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.045502 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.049156 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.045502 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.049156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195309
Printed all double excitations greater than 0.043063
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6265535286 17.0493887956
2 0.7075313296 19.2529068498
3 0.8002892523 21.7769783239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.657531706269921
@@ 1 2 -106.576553905317056
@@ 1 3 -106.483795982582663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3711 %
Double Excitation Contribution (+/-): 0.1866 % / 0.4423 %
||T1||/||T2|| : 12.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.649105 |
| 5 5 | 1 2 | 68 | | 0.710608 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.018073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.015860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6247 %
Double Excitation Contribution (+/-): 0.3254 % / 1.0499 %
||T1||/||T2|| : 8.4682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.723778 |
| 1 1 | 2 3 | 28 | | -0.362340 |
| 5 5 | 1 2 | 68 | | -0.567118 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.035912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198620
Printed all double excitations greater than 0.023455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5567 %
Double Excitation Contribution (+/-): 0.3161 % / 1.1272 %
||T1||/||T2|| : 8.2635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.898603 |
| 5 5 | 1 2 | 68 | | -0.375458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.026165 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.039117 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.024497 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.024497 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198551
Printed all double excitations greater than 0.024027
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6440409199 17.5252449189
2 0.7039008444 19.1541163214
3 0.9977728557 27.1507805313
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.640044314978823
@@ 2 2 -106.580184390545199
@@ 2 3 -106.286312379177488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0281 %
Double Excitation Contribution : 3.9719 %
||T1||/||T2|| : 4.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.968141 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.062130 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051676 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.042301 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047305 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6825 %
Double Excitation Contribution : 4.3175 %
||T1||/||T2|| : 4.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.972394 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.051888 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.042839 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048193 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.043616 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048329 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8875 %
Double Excitation Contribution : 4.1125 %
||T1||/||T2|| : 4.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.968394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.051570 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.057142 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061029 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046276 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040559
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5598059452 15.2330946592
2 0.6891516043 18.7527690837
3 0.9823280357 26.7305055996
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.724279289650028
@@ 2 2 -106.594933630590305
@@ 2 3 -106.301757199201617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1878 %
Double Excitation Contribution (+/-): 0.1455 % / 0.6667 %
||T1||/||T2|| : 11.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.951402 |
| 6 5 | 2 2 | 47 | | -0.246480 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020247 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.019936 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022625 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9796 %
||T1||/||T2|| : 8.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.026700 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.022560 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024127 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024229 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7386 %
Double Excitation Contribution (+/-): 0.3145 % / 0.9469 %
||T1||/||T2|| : 8.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.951848 |
| 6 5 | 2 2 | 47 | | -0.223918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.026098 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.022677 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025017 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022967 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022462
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6440409199 17.5252449189
2 0.7039008444 19.1541163214
3 0.9977728557 27.1507805313
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.640044314978837
@@ 3 2 -106.580184390545199
@@ 3 3 -106.286312379177474
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0281 %
Double Excitation Contribution : 3.9719 %
||T1||/||T2|| : 4.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.968141 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.042301 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047305 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.062130 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051676 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195988
Printed all double excitations greater than 0.039859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6825 %
Double Excitation Contribution : 4.3175 %
||T1||/||T2|| : 4.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.972394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.051888 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.043616 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048329 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.042839 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048193 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8875 %
Double Excitation Contribution : 4.1125 %
||T1||/||T2|| : 4.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.968394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.057142 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046276 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061029 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.051570 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195844
Printed all double excitations greater than 0.040559
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5598059452 15.2330946592
2 0.6891516043 18.7527690837
3 0.9823280357 26.7305055996
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.724279289650042
@@ 3 2 -106.594933630590305
@@ 3 3 -106.301757199201603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1878 %
Double Excitation Contribution (+/-): 0.1455 % / 0.6667 %
||T1||/||T2|| : 11.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.951402 |
| 7 5 | 2 2 | 47 | | -0.246480 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.019936 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022625 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020247 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199186
Printed all double excitations greater than 0.018024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7505 %
Double Excitation Contribution (+/-): 0.2699 % / 0.9796 %
||T1||/||T2|| : 8.8900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.976518 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.026700 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024229 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.022560 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024127 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7386 %
Double Excitation Contribution (+/-): 0.3145 % / 0.9469 %
||T1||/||T2|| : 8.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.951848 |
| 7 5 | 2 2 | 47 | | -0.223918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.022677 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022967 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025017 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.026098 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022462
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9921659240 26.9982081575
2 0.9952338324 27.0816901910
3 1.2201019017 33.2006616213
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.291919310917109
@@ 4 2 -106.288851402542676
@@ 4 3 -106.063983333241708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1584 %
Double Excitation Contribution : 3.8416 %
||T1||/||T2|| : 5.0031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.691860 |
| 3 2 | 1 1 | 10 | | 0.691860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042412 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043438 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040186 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042412 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040186 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.196121
Printed all double excitations greater than 0.039200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1017 %
Double Excitation Contribution : 3.8983 %
||T1||/||T2|| : 4.9651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.691727 |
| 3 2 | 1 1 | 10 | | 0.691727 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.041935 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.041935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8594 %
Double Excitation Contribution : 13.1406 %
||T1||/||T2|| : 2.5710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.929304 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.178958 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.192889 |
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.084462 |
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.084462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.186397
Printed all double excitations greater than 0.072500
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9784616602 26.6252961707
2 0.9967867879 27.1239482614
3 1.2116698328 32.9712133572
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.305623574686805
@@ 4 2 -106.287298446983186
@@ 4 3 -106.072415402052883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.2602 % / 0.8872 %
||T1||/||T2|| : 9.2820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.700173 |
| 3 2 | 1 1 | 10 | | 0.700173 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021868 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7544 %
Double Excitation Contribution (+/-): 0.2675 % / 0.9781 %
||T1||/||T2|| : 8.9040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.701233 |
| 3 2 | 1 1 | 10 | | 0.701233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.007994 |
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | -0.005215 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | -0.005434 |
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | -0.005215 |
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004774 |
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.004774 |
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007465 |
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004779 |
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005143 |
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.005696 |
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007465 |
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005696 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006258 |
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010301 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005831 |
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.010908 |
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014389 |
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011530 |
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007465 |
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | 0.005696 |
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004779 |
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005143 |
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007465 |
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | 0.005696 |
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | -0.004684 |
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | 0.004684 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.009180 |
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.012564 |
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006192 |
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006684 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006258 |
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.010301 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.014389 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | 0.005831 |
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.010908 |
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.011530 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009180 |
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012564 |
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006684 |
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006192 |
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005343 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012579 |
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021887 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010457 |
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010945 |
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005343 |
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005965 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007241 |
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.009113 |
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005343 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020383 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006472 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014164 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.019997 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007851 |
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011703 |
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004843 |
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005746 |
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005457 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004656 |
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004551 |
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005746 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006554 |
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005097 |
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007669 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016743 |
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007671 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005565 |
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006966 |
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005746 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009426 |
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007757 |
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005457 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004656 |
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.004551 |
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005746 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006554 |
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005097 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.012579 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021887 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010457 |
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010945 |
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005343 |
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005965 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.007241 |
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.009113 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.016743 |
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.007757 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.020383 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014164 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019997 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007851 |
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011703 |
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004843 |
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.007671 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005565 |
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006966 |
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.006472 |
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.007669 |
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.009426 |
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.004843 |
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.004843 |
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | 0.004827 |
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.013496 |
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.011996 |
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004827 |
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.013496 |
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011996 |
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007089 |
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007089 |
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004755 |
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004897 |
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.004755 |
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.004897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.198750
Printed all double excitations greater than 0.004464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7817 %
Double Excitation Contribution (+/-): 0.2158 % / 1.0025 %
||T1||/||T2|| : 9.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.988071 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.024526 |
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.022371 |
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.023962 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026142 |
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.022371 |
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.023962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.022076
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6808919049 18.5280112298
2 0.7207106819 19.6115352684
3 0.7914254798 21.5357828051
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.603193329993317
@@ 5 2 -106.563374553033697
@@ 5 3 -106.492659755072978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7611 %
Double Excitation Contribution : 4.2389 %
||T1||/||T2|| : 4.7530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.926365 |
| 5 1 | 1 3 | 29 | | 0.261413 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045298 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054506 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100291 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.041593 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.041593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3830 %
Double Excitation Contribution : 4.6170 %
||T1||/||T2|| : 4.5452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.234567 |
| 1 5 | 2 2 | 73 | | 0.534848 |
| 5 1 | 1 3 | 29 | | 0.779617 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.055515 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.055512 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082993 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195328
Printed all double excitations greater than 0.042975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4601 %
Double Excitation Contribution : 4.5399 %
||T1||/||T2|| : 4.5855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.816737 |
| 5 1 | 1 3 | 29 | | -0.504572 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.044583 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.044583 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.086269 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.046424 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195407
Printed all double excitations greater than 0.042614
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6193836406 16.8542862189
2 0.7040923930 19.1593286260
3 0.7842255565 21.3398629259
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.664701594255490
@@ 5 2 -106.579992841868034
@@ 5 3 -106.499859678370129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3546 %
Double Excitation Contribution (+/-): 0.1306 % / 0.5148 %
||T1||/||T2|| : 12.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.850148 |
| 5 1 | 1 3 | 29 | | 0.468961 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016155 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.016067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8396 %
Double Excitation Contribution (+/-): 0.2149 % / 0.9455 %
||T1||/||T2|| : 9.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.463501 |
| 1 5 | 2 2 | 73 | | 0.607592 |
| 5 1 | 1 3 | 29 | | 0.630139 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.027412 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198836
Printed all double excitations greater than 0.021544
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5199 %
Double Excitation Contribution (+/-): 0.3172 % / 1.1629 %
||T1||/||T2|| : 8.1585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.767379 |
| 5 1 | 1 3 | 29 | | -0.589788 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.033600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024332
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6340767163 17.2541051448
2 0.6749619957 18.3666501922
3 1.0446600650 28.4266463982
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.650008518637023
@@ 6 2 -106.609123239195426
@@ 6 3 -106.239425169873627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6456 %
Double Excitation Contribution : 4.3544 %
||T1||/||T2|| : 4.6867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.444789 |
| 6 1 | 1 3 | 17 | | 0.855101 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.050853 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.043979 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052219 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3022 %
Double Excitation Contribution : 3.6978 %
||T1||/||T2|| : 5.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.873544 |
| 6 1 | 1 3 | 17 | | -0.424318 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.038840 |
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.042306 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.042596 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.040000 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.039452 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.053665 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.045212 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.041565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.958962 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.054413 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.045324 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.081366 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046024 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056746 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.052714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5918742108 16.1057165541
2 0.6655197303 18.1097130794
3 1.0340345518 28.1375114742
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.692211024097546
@@ 6 2 -106.618565504638838
@@ 6 3 -106.250050683141723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1884 % / 0.7562 %
||T1||/||T2|| : 10.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.259132 |
| 6 1 | 1 3 | 17 | | 0.926141 |
| 6 1 | 2 3 | 18 | | -0.243602 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.020212 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.020023 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.022748 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.024952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9304 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8920 %
||T1||/||T2|| : 9.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.956477 |
| 6 1 | 1 3 | 17 | | -0.232997 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022875 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022926 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.021329 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.020821 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037101 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.021090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6116 %
Double Excitation Contribution (+/-): 0.3128 % / 1.0756 %
||T1||/||T2|| : 8.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.932789 |
| 6 1 | 2 3 | 18 | | -0.295052 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.026940 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029941 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032488 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.028814 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.026383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023566
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6340767163 17.2541051448
2 0.6749619957 18.3666501922
3 1.0446600650 28.4266463982
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.650008518637037
@@ 7 2 -106.609123239195426
@@ 7 3 -106.239425169873599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6456 %
Double Excitation Contribution : 4.3544 %
||T1||/||T2|| : 4.6867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.444789 |
| 7 1 | 1 3 | 17 | | 0.855101 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.050853 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.043979 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052219 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.042244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195597
Printed all double excitations greater than 0.041734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3022 %
Double Excitation Contribution : 3.6978 %
||T1||/||T2|| : 5.1032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.873544 |
| 7 1 | 1 3 | 17 | | -0.424318 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.042596 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.038840 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.042306 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.039452 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.040000 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.053665 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.045212 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.041565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.196267
Printed all double excitations greater than 0.038460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2970 %
Double Excitation Contribution : 4.7030 %
||T1||/||T2|| : 4.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.958962 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046024 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056746 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.052714 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.045324 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.054413 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.081366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195240
Printed all double excitations greater than 0.043373
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5918742108 16.1057165541
2 0.6655197303 18.1097130794
3 1.0340345518 28.1375114742
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.692211024097560
@@ 7 2 -106.618565504638838
@@ 7 3 -106.250050683141680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.1884 % / 0.7562 %
||T1||/||T2|| : 10.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.259132 |
| 7 1 | 1 3 | 17 | | 0.926141 |
| 7 1 | 2 3 | 18 | | -0.243602 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.020212 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.022748 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.020023 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.024952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9304 %
Double Excitation Contribution (+/-): 0.1777 % / 0.8920 %
||T1||/||T2|| : 9.6171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.956477 |
| 7 1 | 1 3 | 17 | | -0.232997 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022926 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022875 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.020821 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.021329 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037101 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.021090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6116 %
Double Excitation Contribution (+/-): 0.3128 % / 1.0756 %
||T1||/||T2|| : 8.4276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.932789 |
| 7 1 | 2 3 | 18 | | -0.295052 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032488 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.028814 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.026383 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.026940 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198607
Printed all double excitations greater than 0.023566
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9201313297 25.0380471370
2 0.9204181978 25.0458532139
3 1.2002600767 32.6607381000
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.363953905164593
@@ 8 2 -106.363667037107604
@@ 8 3 -106.083825158159385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0461 %
Double Excitation Contribution : 2.9539 %
||T1||/||T2|| : 5.7318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.672212 |
| 7 2 | 1 1 | 10 | | 0.672212 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009881 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010858 |
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007524 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011130 |
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008171 |
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.007808 |
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.010487 |
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008171 |
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.010862 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007340 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010858 |
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007524 |
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011130 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.007808 |
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.010487 |
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008171 |
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008171 |
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.010862 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009881 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007340 |
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.007406 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007521 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018579 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.011872 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018579 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.011872 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007674 |
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.007674 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.014405 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.014837 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011006 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.018223 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008042 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007567 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007201 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014203 |
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007415 |
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.014203 |
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007530 |
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | -0.007530 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | 0.007950 |
| 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.007289 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | -0.007289 |
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.009402 |
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | -0.015601 |
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | 0.009557 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011657 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015601 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009557 |
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.007406 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007521 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018579 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.011872 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018579 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.011872 |
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.007674 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007674 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014203 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.014405 |
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007530 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.014837 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011006 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.018223 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008042 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007567 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007201 |
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007415 |
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.014203 |
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | -0.007530 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | -0.007289 |
| 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.007289 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015601 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009557 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | -0.007950 |
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.009402 |
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | -0.015601 |
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | 0.009557 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011657 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.010858 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | -0.008777 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007524 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026340 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009894 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.012969 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008171 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.028007 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.023644 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011130 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.015583 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.015204 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.008487 |
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007603 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033788 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.029623 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.015172 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010862 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.015922 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | -0.007235 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015097 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.012878 |
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008171 |
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007413 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | 0.010777 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009893 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007524 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.028007 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.023644 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011130 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.015583 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.015204 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.008487 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026340 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009894 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.012969 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008171 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | 0.007235 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.010858 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | 0.008777 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033788 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015097 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.012878 |
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008171 |
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007413 |
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007603 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.029623 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.015172 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010862 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.015922 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | -0.010777 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197024
Printed all double excitations greater than 0.006875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1374 %
Double Excitation Contribution : 3.8626 %
||T1||/||T2|| : 4.9889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.672579 |
| 7 2 | 1 1 | 10 | | 0.672579 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052819 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4033 %
Double Excitation Contribution : 4.5967 %
||T1||/||T2|| : 4.5557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.974386 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.045300 |
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.045300 |
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.051275 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.055159 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.055159 |
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.047758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195349
Printed all double excitations greater than 0.042880
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8937985866 24.3214967470
2 0.9172381325 24.9593192350
3 1.1773704202 32.0378788618
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.390286648272962
@@ 8 2 -106.366847102416983
@@ 8 3 -106.106714814686185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1773 %
Double Excitation Contribution (+/-): 0.1866 % / 0.6361 %
||T1||/||T2|| : 10.9797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.667640 |
| 6 3 | 2 1 | 19 | | -0.210725 |
| 7 2 | 1 1 | 10 | | 0.667640 |
| 7 2 | 2 1 | 11 | | -0.210725 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004579 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004218 |
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003738 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004218 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009066 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006244 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004579 |
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003738 |
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003761 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009285 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005947 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006345 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005665 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004167 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007308 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005872 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005770 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009069 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004024 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003695 |
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003695 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006676 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010187 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004292 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004363 |
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.003777 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003655 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006435 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005243 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005323 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007370 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004482 |
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003761 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006345 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005665 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009285 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005947 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004167 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006676 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007308 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005872 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005770 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009069 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004024 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003695 |
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003695 |
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.003777 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006435 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005243 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007370 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004482 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010187 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004292 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004363 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003655 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005323 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.003881 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005582 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005162 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004379 |
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003718 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012980 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004938 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006395 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004146 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.010369 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013506 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007833 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011553 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005574 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005291 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007652 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005967 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007403 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004198 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016028 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014363 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007392 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005528 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007853 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004092 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006380 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006219 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005220 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003644 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004817 |
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003718 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.010369 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013506 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007833 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011553 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005574 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005291 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007652 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005967 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007403 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004198 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009066 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012980 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004938 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006244 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006395 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004146 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004092 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.003881 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005582 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005162 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004379 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016028 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006380 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006219 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014363 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007392 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005528 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007853 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005220 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003644 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199176
Printed all double excitations greater than 0.003628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7940 %
Double Excitation Contribution (+/-): 0.2241 % / 0.9819 %
||T1||/||T2|| : 9.0509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.677524 |
| 7 2 | 1 1 | 10 | | -0.677524 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027707 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8330 %
Double Excitation Contribution (+/-): 0.1491 % / 2.0179 %
||T1||/||T2|| : 6.7192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.980597 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.063081 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.029710 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.063081 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.029710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.197821
Printed all double excitations greater than 0.029441
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 81
Number of t2 amplitudes : 13764
Total number of amplitudes in ccsd : 13845
Iter. 1: Coupled cluster RSTAR energy : -107.2840852348979581
Iter. 1: Coupled cluster CC3 energy : -107.2922038049994455
Iter. 2: Coupled cluster CC3 energy : -107.2923723731370274
Iter. 3: Coupled cluster CC3 energy : -107.2924971900457223
Iter. 4: Coupled cluster CC3 energy : -107.2925061924066910
Iter. 5: Coupled cluster CC3 energy : -107.2925034695518605
Iter. 6: Coupled cluster CC3 energy : -107.2925038175432348
Iter. 7: Coupled cluster CC3 energy : -107.2925038588684856
Iter. 8: Coupled cluster CC3 energy : -107.2925038510398394
CC3 energy converged to within 0.10D-07 is -107.292503851040
Final 2-norm of the CC vector function: 3.09874912D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2840852349
Total CC3 energy: -107.2925038510
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13845
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.816026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7133381121 19.4109174405
2 0.7355999701 20.0166934110
3 0.8142063615 22.1556821285
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.579165738919585
@@ 1 2 -106.556903880949946
@@ 1 3 -106.478297489557178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1675 %
Double Excitation Contribution : 4.8325 %
||T1||/||T2|| : 4.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.337949 |
| 1 1 | 2 3 | 28 | | 0.263051 |
| 5 5 | 1 2 | 68 | | 0.869368 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051836 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0286 %
Double Excitation Contribution : 4.9714 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.891858 |
| 5 5 | 1 2 | 68 | | 0.356005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1823 %
Double Excitation Contribution : 5.8177 %
||T1||/||T2|| : 4.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.920448 |
| 5 5 | 1 2 | 68 | | -0.232667 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048240
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= 0.814206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713336 19.410864
2 0.735598 20.016633
3 0.814205 22.155647
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 -106.478298766741190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1675 %
Double Excitation Contribution : 4.8325 %
||T1||/||T2|| : 4.4377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.337967 |
| 1 1 | 2 3 | 28 | | 0.263052 |
| 5 5 | 1 2 | 68 | | 0.869361 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051834 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195108
Printed all double excitations greater than 0.043966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0286 %
Double Excitation Contribution : 4.9714 %
||T1||/||T2|| : 4.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.891856 |
| 5 5 | 1 2 | 68 | | 0.356007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194965
Printed all double excitations greater than 0.044593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1823 %
Double Excitation Contribution : 5.8177 %
||T1||/||T2|| : 4.0235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.920448 |
| 5 5 | 1 2 | 68 | | -0.232665 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 |
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 |
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 |
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 |
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 |
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.194095
Printed all double excitations greater than 0.048240
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= 0.735598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713331 19.410714
2 0.735592 20.016488
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.556911417297229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1896 %
Double Excitation Contribution : 4.8104 %
||T1||/||T2|| : 4.4484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.337466 |
| 1 1 | 2 3 | 28 | | 0.263042 |
| 5 5 | 1 2 | 68 | | 0.869679 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051726 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048145 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066932 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047960 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047960 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195130
Printed all double excitations greater than 0.043865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0517 %
Double Excitation Contribution : 4.9483 %
||T1||/||T2|| : 4.3828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.892421 |
| 5 5 | 1 2 | 68 | | 0.354939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070520 |
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084671 |
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194989
Printed all double excitations greater than 0.044489
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.713331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.713331 19.410731
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 -106.579172583425716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1952 %
Double Excitation Contribution : 4.8048 %
||T1||/||T2|| : 4.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.337494 |
| 1 1 | 2 3 | 28 | | 0.263058 |
| 5 5 | 1 2 | 68 | | 0.869695 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051689 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048114 |
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066875 |
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047937 |
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047937 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043840
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27609
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6269263684 17.0595342828
2 0.7066571367 19.2291188508
3 0.7989031915 21.7392616917
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.665577482608043
@@ 1 2 -106.585846714365516
@@ 1 3 -106.493600659495499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2509 %
Double Excitation Contribution (+/-): 0.2355 % / 0.5136 %
||T1||/||T2|| : 11.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.652756 |
| 5 5 | 1 2 | 68 | | 0.706833 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2474 %
Double Excitation Contribution (+/-): 0.4192 % / 1.3334 %
||T1||/||T2|| : 7.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.715079 |
| 1 1 | 2 3 | 28 | | -0.358528 |
| 5 5 | 1 2 | 68 | | -0.577453 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1651 %
Double Excitation Contribution (+/-): 0.4020 % / 1.4329 %
||T1||/||T2|| : 7.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.899286 |
| 5 5 | 1 2 | 68 | | -0.370921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027092
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= 0.798903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626925 17.059493
2 0.706654 19.229031
3 0.798900 21.739174
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 -106.493603880461507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2509 %
Double Excitation Contribution (+/-): 0.2355 % / 0.5136 %
||T1||/||T2|| : 11.5106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.652757 |
| 5 5 | 1 2 | 68 | | 0.706833 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2474 %
Double Excitation Contribution (+/-): 0.4192 % / 1.3334 %
||T1||/||T2|| : 7.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.715079 |
| 1 1 | 2 3 | 28 | | -0.358526 |
| 5 5 | 1 2 | 68 | | -0.577454 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1651 %
Double Excitation Contribution (+/-): 0.4020 % / 1.4329 %
||T1||/||T2|| : 7.3143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | 0.899288 |
| 5 5 | 1 2 | 68 | | -0.370918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 |
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 |
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027092
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= 0.706654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626891 17.058568
2 0.706649 19.228909
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.585854414340290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2537 %
Double Excitation Contribution (+/-): 0.2342 % / 0.5120 %
||T1||/||T2|| : 11.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.652693 |
| 5 5 | 1 2 | 68 | | 0.706919 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199252
Printed all double excitations greater than 0.017277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2583 %
Double Excitation Contribution (+/-): 0.4165 % / 1.3252 %
||T1||/||T2|| : 7.5110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.715302 |
| 1 1 | 2 3 | 28 | | -0.358509 |
| 5 5 | 1 2 | 68 | | -0.577281 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042625 |
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026395
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.626891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.626868 17.057948
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 -106.665635785470982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2565 %
Double Excitation Contribution (+/-): 0.2329 % / 0.5106 %
||T1||/||T2|| : 11.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.652723 |
| 5 5 | 1 2 | 68 | | 0.706918 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.199255
Printed all double excitations greater than 0.017246
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.997773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6439246716 17.5220816418
2 0.7029166447 19.1273348870
3 0.9949310684 27.0734515646
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.648579179415350
@@ 2 2 -106.589587206323543
@@ 2 3 -106.297572782640970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2126 %
Double Excitation Contribution : 4.7874 %
||T1||/||T2|| : 4.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963812 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5825 %
Double Excitation Contribution : 5.4175 %
||T1||/||T2|| : 4.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.966894 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7627 %
Double Excitation Contribution : 5.2373 %
||T1||/||T2|| : 4.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.963251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045770
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= 0.994931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643923 17.522047
2 0.702915 19.127281
3 0.994930 27.073417
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 -106.297574049655225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2126 %
Double Excitation Contribution : 4.7874 %
||T1||/||T2|| : 4.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.963812 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5825 %
Double Excitation Contribution : 5.4175 %
||T1||/||T2|| : 4.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.966894 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7627 %
Double Excitation Contribution : 5.2373 %
||T1||/||T2|| : 4.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.963251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045770
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= 0.702915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643895 17.521270
2 0.702905 19.127022
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.589598690327250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2815 %
Double Excitation Contribution : 4.7185 %
||T1||/||T2|| : 4.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964186 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070957 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056230 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048869 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051751 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6851 %
Double Excitation Contribution : 5.3149 %
||T1||/||T2|| : 4.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.967369 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.059694 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.048934 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052409 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050271 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046108
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643891 17.521169
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 -106.648612730163464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2938 %
Double Excitation Contribution : 4.7062 %
||T1||/||T2|| : 4.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.964253 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 |
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 |
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 |
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070820 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056178 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048766 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051698 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043388
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.982328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605435550 15.2531660411
2 0.6887339494 18.7414041167
3 0.9801439017 26.6710722890
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.731960296055505
@@ 2 2 -106.603769901596920
@@ 2 3 -106.312359949383861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
||T1||/||T2|| : 10.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.950603 |
| 6 5 | 2 2 | 47 | | -0.248134 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
||T1||/||T2|| : 7.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975339 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3581 %
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
||T1||/||T2|| : 7.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.951525 |
| 6 5 | 2 2 | 47 | | -0.220458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025627
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= 0.980144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560541 15.253100
2 0.688729 18.741277
3 0.980140 26.670959
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 -106.312364097452445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
||T1||/||T2|| : 10.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.950603 |
| 6 5 | 2 2 | 47 | | -0.248134 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
||T1||/||T2|| : 7.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975338 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3581 %
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
||T1||/||T2|| : 7.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.951525 |
| 6 5 | 2 2 | 47 | | -0.220459 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 |
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 |
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 |
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 |
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 |
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025627
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= 0.688729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560497 15.251901
2 0.688697 18.740411
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.603806381728702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7807 %
||T1||/||T2|| : 10.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.950691 |
| 6 5 | 2 2 | 47 | | -0.247833 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021835 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022839 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024653 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4583 %
Double Excitation Contribution (+/-): 0.3381 % / 1.2036 %
||T1||/||T2|| : 7.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.975390 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.030695 |
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 |
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025770 |
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026203 |
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025456 |
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026421 |
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024833
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560482 15.251489
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.732021908819021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.1691 % / 0.7769 %
||T1||/||T2|| : 10.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 46 | | 0.950740 |
| 6 5 | 2 2 | 47 | | -0.247724 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 |
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021797 |
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022748 |
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024605 |
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019452
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12208
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.997773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6439246716 17.5220816418
2 0.7029166447 19.1273348870
3 0.9949310684 27.0734515646
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.648579179415364
@@ 3 2 -106.589587206323543
@@ 3 3 -106.297572782640970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2126 %
Double Excitation Contribution : 4.7874 %
||T1||/||T2|| : 4.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963812 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5825 %
Double Excitation Contribution : 5.4175 %
||T1||/||T2|| : 4.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.966894 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7627 %
Double Excitation Contribution : 5.2373 %
||T1||/||T2|| : 4.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045770
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= 0.994931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643923 17.522047
2 0.702915 19.127281
3 0.994930 27.073417
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 -106.297574049655239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2126 %
Double Excitation Contribution : 4.7874 %
||T1||/||T2|| : 4.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.963812 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195154
Printed all double excitations greater than 0.043760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5825 %
Double Excitation Contribution : 5.4175 %
||T1||/||T2|| : 4.1784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.966894 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.194507
Printed all double excitations greater than 0.046551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7627 %
Double Excitation Contribution : 5.2373 %
||T1||/||T2|| : 4.2537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194692
Printed all double excitations greater than 0.045770
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= 0.702915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643895 17.521270
2 0.702905 19.127022
Converged root to diff. 0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.589598690327236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2815 %
Double Excitation Contribution : 4.7185 %
||T1||/||T2|| : 4.4937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964186 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048869 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051751 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070957 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056230 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195224
Printed all double excitations greater than 0.043444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6851 %
Double Excitation Contribution : 5.3149 %
||T1||/||T2|| : 4.2208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.967369 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.059694 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050271 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052813 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.048934 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046108
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.643895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.643891 17.521169
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 -106.648612730163464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2938 %
Double Excitation Contribution : 4.7062 %
||T1||/||T2|| : 4.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.964253 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 |
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 |
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048766 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051698 |
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070820 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056178 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195237
Printed all double excitations greater than 0.043388
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24363
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.982328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605435550 15.2531660411
2 0.6887339494 18.7414041167
3 0.9801439017 26.6710722890
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.731960296055505
@@ 3 2 -106.603769901596905
@@ 3 3 -106.312359949383875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
||T1||/||T2|| : 10.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.950603 |
| 7 5 | 2 2 | 47 | | -0.248134 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
||T1||/||T2|| : 7.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975339 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3581 %
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
||T1||/||T2|| : 7.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.951525 |
| 7 5 | 2 2 | 47 | | -0.220458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025627
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= 0.980144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560541 15.253100
2 0.688729 18.741277
3 0.980140 26.670959
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 -106.312364097452445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0374 %
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
||T1||/||T2|| : 10.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.950603 |
| 7 5 | 2 2 | 47 | | -0.248134 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4296 %
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
||T1||/||T2|| : 7.9170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975338 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3581 %
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
||T1||/||T2|| : 7.7398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.951525 |
| 7 5 | 2 2 | 47 | | -0.220459 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 |
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 |
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 |
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 |
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025627
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= 0.688729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560497 15.251901
2 0.688697 18.740411
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.603806381728702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0495 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7807 %
||T1||/||T2|| : 10.2082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.950691 |
| 7 5 | 2 2 | 47 | | -0.247833 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022839 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024653 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021835 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4583 %
Double Excitation Contribution (+/-): 0.3381 % / 1.2036 %
||T1||/||T2|| : 7.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.975390 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.030695 |
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 |
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025456 |
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026421 |
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025770 |
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026203 |
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024833
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560482 15.251489
Converged root to diff. 0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.732021908819036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0541 %
Double Excitation Contribution (+/-): 0.1691 % / 0.7769 %
||T1||/||T2|| : 10.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 46 | | 0.950740 |
| 7 5 | 2 2 | 47 | | -0.247724 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 |
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022748 |
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024605 |
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021797 |
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019452
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10816
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.220102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9898007806 26.9338493329
2 0.9929885742 27.0205936095
3 1.1756565815 31.9912429386
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.302703070414893
@@ 4 2 -106.299515276809942
@@ 4 3 -106.116847269523291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0971 %
Double Excitation Contribution : 4.9029 %
||T1||/||T2|| : 4.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688046 |
| 3 2 | 1 1 | 10 | | 0.688046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050774 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049207 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046596 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046561 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050774 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046561 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049207 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195036
Printed all double excitations greater than 0.044285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9813 %
Double Excitation Contribution : 5.0187 %
||T1||/||T2|| : 4.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.687679 |
| 3 2 | 1 1 | 10 | | 0.687679 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050192 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046609 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050192 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5316 %
Double Excitation Contribution : 85.4684 %
||T1||/||T2|| : 0.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.375874 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.641024 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.199152 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.199152 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.518159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.076241
Printed all double excitations greater than 0.184898
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= 1.175657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989810 26.934092
2 0.992995 27.020781
3 1.176662 32.018607
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= 1.176662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989810 26.934106
2 0.992996 27.020796
3 1.176640 32.017998
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.115864026039660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1142 %
Double Excitation Contribution : 4.8858 %
||T1||/||T2|| : 4.4122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688107 |
| 3 2 | 1 1 | 10 | | 0.688107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050624 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049109 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046460 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046458 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050624 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046458 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049109 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195053
Printed all double excitations greater than 0.044208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9992 %
Double Excitation Contribution : 5.0008 %
||T1||/||T2|| : 4.3585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.687743 |
| 3 2 | 1 1 | 10 | | 0.687743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050041 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046472 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050041 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.0378 %
Double Excitation Contribution : 84.9622 %
||T1||/||T2|| : 0.4207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.382570 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.638600 |
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.198847 |
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.198847 |
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.516405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.077557
Printed all double excitations greater than 0.184350
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= 0.992996
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989859 26.935447
2 0.993039 27.021971
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.299464653897772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1799 %
Double Excitation Contribution : 4.8201 %
||T1||/||T2|| : 4.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688344 |
| 3 2 | 1 1 | 10 | | 0.688344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0692 %
Double Excitation Contribution : 4.9308 %
||T1||/||T2|| : 4.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.687997 |
| 3 2 | 1 1 | 10 | | 0.687997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.049498 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045961 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.049498 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.045961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044411
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.989859
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.989858 26.935412
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 -106.302645643820895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1799 %
Double Excitation Contribution : 4.8201 %
||T1||/||T2|| : 4.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688344 |
| 3 2 | 1 1 | 10 | | 0.688344 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 |
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 |
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 |
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 |
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 |
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 |
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195120
Printed all double excitations greater than 0.043910
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21603
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.211670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9767179168 26.5778464986
2 0.9945586734 27.0633181810
3 1.2104981731 32.9393308732
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.315785934248368
@@ 4 2 -106.297945177648685
@@ 4 3 -106.082005677958961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5038 %
Double Excitation Contribution (+/-): 0.3469 % / 1.1494 %
||T1||/||T2|| : 8.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.698998 |
| 3 2 | 1 1 | 10 | | 0.698998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3665 %
Double Excitation Contribution (+/-): 0.3588 % / 1.2747 %
||T1||/||T2|| : 7.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699848 |
| 3 2 | 1 1 | 10 | | 0.699848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2180 %
Double Excitation Contribution (+/-): 0.3054 % / 1.4766 %
||T1||/||T2|| : 7.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.985489 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026699
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= 1.210498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976715 26.577780
2 0.994556 27.063250
3 1.210497 32.939295
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 -106.082006988619213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5038 %
Double Excitation Contribution (+/-): 0.3469 % / 1.1494 %
||T1||/||T2|| : 8.1139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.698998 |
| 3 2 | 1 1 | 10 | | 0.698998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3665 %
Double Excitation Contribution (+/-): 0.3588 % / 1.2747 %
||T1||/||T2|| : 7.7601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699848 |
| 3 2 | 1 1 | 10 | | 0.699848 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2180 %
Double Excitation Contribution (+/-): 0.3054 % / 1.4766 %
||T1||/||T2|| : 7.4240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 7 | | 0.985489 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 |
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 |
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 |
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026699
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= 0.994556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976731 26.578204
2 0.994612 27.064773
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.297891730254847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5305 %
Double Excitation Contribution (+/-): 0.3398 % / 1.1297 %
||T1||/||T2|| : 8.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.699090 |
| 3 2 | 1 1 | 10 | | 0.699090 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025800 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3966 %
Double Excitation Contribution (+/-): 0.3514 % / 1.2520 %
||T1||/||T2|| : 7.8338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.699954 |
| 3 2 | 1 1 | 10 | | 0.699954 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025944 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.025944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025325
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.976731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.976732 26.578236
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.315771629032866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5322 %
Double Excitation Contribution (+/-): 0.3394 % / 1.1284 %
||T1||/||T2|| : 8.1932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.699096 |
| 3 2 | 1 1 | 10 | | 0.699096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025779 |
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198527
Printed all double excitations greater than 0.024231
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13617
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.791425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6798474326 18.4995896914
2 0.7194298045 19.5766808233
3 0.7901966442 21.5023444865
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.612656418486424
@@ 5 2 -106.573074046505369
@@ 5 3 -106.502307206849096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9297 %
Double Excitation Contribution : 5.0703 %
||T1||/||T2|| : 4.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.921988 |
| 5 1 | 1 3 | 29 | | 0.261752 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3452 %
Double Excitation Contribution : 5.6548 %
||T1||/||T2|| : 4.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.242035 |
| 1 5 | 2 2 | 73 | | 0.519296 |
| 5 1 | 1 3 | 29 | | 0.781151 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3134 %
Double Excitation Contribution : 5.6866 %
||T1||/||T2|| : 4.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.821955 |
| 5 1 | 1 3 | 29 | | -0.486173 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047693
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= 0.790197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679847 18.499586
2 0.719429 19.576664
3 0.790196 21.502328
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.502307800567962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9297 %
Double Excitation Contribution : 5.0703 %
||T1||/||T2|| : 4.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.921988 |
| 5 1 | 1 3 | 29 | | 0.261750 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194864
Printed all double excitations greater than 0.045035
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3452 %
Double Excitation Contribution : 5.6548 %
||T1||/||T2|| : 4.0846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.242031 |
| 1 5 | 2 2 | 73 | | 0.519297 |
| 5 1 | 1 3 | 29 | | 0.781152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194263
Printed all double excitations greater than 0.047560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3134 %
Double Excitation Contribution : 5.6866 %
||T1||/||T2|| : 4.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.821956 |
| 5 1 | 1 3 | 29 | | -0.486173 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 |
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 |
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 |
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 |
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194230
Printed all double excitations greater than 0.047693
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= 0.719429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679861 18.499956
2 0.719435 19.576816
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.573069074034407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9481 %
Double Excitation Contribution : 5.0519 %
||T1||/||T2|| : 4.3353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.922079 |
| 5 1 | 1 3 | 29 | | 0.261807 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048698 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058159 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113039 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047406 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3684 %
Double Excitation Contribution : 5.6316 %
||T1||/||T2|| : 4.0935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.242030 |
| 1 5 | 2 2 | 73 | | 0.519334 |
| 5 1 | 1 3 | 29 | | 0.781275 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063813 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061297 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093377 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194287
Printed all double excitations greater than 0.047462
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679869 18.500173
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 -106.612634987650395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9583 %
Double Excitation Contribution : 5.0417 %
||T1||/||T2|| : 4.3399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.922135 |
| 5 1 | 1 3 | 29 | | 0.261820 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048653 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058111 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.112866 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047334 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044907
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27150
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.784226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6197578134 16.8644679765
2 0.7041001510 19.1595397309
3 0.7829953283 21.3063867123
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -106.672746037678067
@@ 5 2 -106.588403700049497
@@ 5 3 -106.509508522765216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2342 %
Double Excitation Contribution (+/-): 0.1560 % / 0.6098 %
||T1||/||T2|| : 11.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.849953 |
| 5 1 | 1 3 | 29 | | 0.468470 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007726 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017502 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017502 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5543 %
Double Excitation Contribution (+/-): 0.2734 % / 1.1723 %
||T1||/||T2|| : 8.2565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.461604 |
| 1 5 | 2 2 | 73 | | 0.599388 |
| 5 1 | 1 3 | 29 | | 0.637063 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3989 % / 1.4735 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.778273 |
| 5 1 | 1 3 | 29 | | -0.574062 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
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= 0.782995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619757 16.864436
2 0.704098 19.159474
3 0.782993 21.306310
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -106.509511340158525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2342 %
Double Excitation Contribution (+/-): 0.1560 % / 0.6098 %
||T1||/||T2|| : 11.3832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.849952 |
| 5 1 | 1 3 | 29 | | 0.468471 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 |
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 |
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 |
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 |
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 |
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 |
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 |
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 |
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 |
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 |
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 |
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 |
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 |
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 |
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 |
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 |
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007727 |
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 |
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 |
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 |
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 |
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 |
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017501 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 |
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 |
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 |
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017501 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 |
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 |
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 |
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 |
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 |
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 |
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 |
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 |
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 |
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 |
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 |
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 |
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 |
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 |
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 |
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 |
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 |
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 |
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 |
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 |
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 |
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 |
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 |
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 |
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 |
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 |
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 |
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 |
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 |
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 |
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 |
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 |
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 |
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 |
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 |
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 |
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 |
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 |
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 |
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 |
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 |
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 |
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 |
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 |
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 |
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 |
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 |
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 |
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 |
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 |
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 |
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 |
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 |
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 |
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 |
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 |
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 |
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 |
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5543 %
Double Excitation Contribution (+/-): 0.2734 % / 1.1724 %
||T1||/||T2|| : 8.2564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.461606 |
| 1 5 | 2 2 | 73 | | 0.599380 |
| 5 1 | 1 3 | 29 | | 0.637069 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198549
Printed all double excitations greater than 0.024048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1276 %
Double Excitation Contribution (+/-): 0.3989 % / 1.4735 %
||T1||/||T2|| : 7.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 73 | | 0.778278 |
| 5 1 | 1 3 | 29 | | -0.574056 |
+-----------------------------------------------------------------------------+
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027367
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= 0.704098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619737 16.863912
2 0.704075 19.158843
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -106.588429286227310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2365 %
Double Excitation Contribution (+/-): 0.1555 % / 0.6080 %
||T1||/||T2|| : 11.4010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.849896 |
| 5 1 | 1 3 | 29 | | 0.468586 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017480 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5610 %
Double Excitation Contribution (+/-): 0.2720 % / 1.1670 %
||T1||/||T2|| : 8.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | -0.461780 |
| 1 5 | 2 2 | 73 | | 0.599337 |
| 5 1 | 1 3 | 29 | | 0.637039 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032162 |
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023991
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.619737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.619724 16.863545
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 -106.672779971801333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2394 %
Double Excitation Contribution (+/-): 0.1548 % / 0.6058 %
||T1||/||T2|| : 11.4224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 72 | | 0.849909 |
| 5 1 | 1 3 | 29 | | 0.468605 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017458 |
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017443
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.044660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6336407808 17.2422427372
2 0.6748792493 18.3643985484
3 1.0411733031 28.3317667804
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.658863070249978
@@ 6 2 -106.617624601724586
@@ 6 3 -106.251330547916751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.433305 |
| 6 1 | 1 3 | 17 | | 0.855474 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.872224 |
| 6 1 | 1 3 | 17 | | -0.417210 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044582 |
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062965 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8740 %
Double Excitation Contribution : 6.1260 %
||T1||/||T2|| : 3.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.950881 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049502
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= 1.041173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633639 17.242183
2 0.674878 18.364354
3 1.041172 28.331728
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 -106.251331965475615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.433299 |
| 6 1 | 1 3 | 17 | | 0.855476 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.872229 |
| 6 1 | 1 3 | 17 | | -0.417199 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044581 |
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062966 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8740 %
Double Excitation Contribution : 6.1260 %
||T1||/||T2|| : 3.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.950881 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 |
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049502
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= 0.674878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633594 17.240970
2 0.674871 18.364180
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.617632648868849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8062 %
Double Excitation Contribution : 5.1938 %
||T1||/||T2|| : 4.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.433868 |
| 6 1 | 1 3 | 17 | | 0.855792 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058316 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048054 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060919 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5201 %
Double Excitation Contribution : 4.4799 %
||T1||/||T2|| : 4.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.872703 |
| 6 1 | 1 3 | 17 | | -0.417370 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.043956 |
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046156 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046644 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.045590 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.045446 |
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061842 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050529 |
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633591 17.240898
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 -106.658912500617049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8159 %
Double Excitation Contribution : 5.1841 %
||T1||/||T2|| : 4.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.433886 |
| 6 1 | 1 3 | 17 | | 0.855839 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058245 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048027 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060805 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045537
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.034035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5918383626 16.1047410751
2 0.6658492840 18.1186806942
3 1.0311660655 28.0594559925
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -106.700665488433316
@@ 6 2 -106.626654566990283
@@ 6 3 -106.261337785543958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
||T1||/||T2|| : 9.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.252954 |
| 6 1 | 1 3 | 17 | | 0.926360 |
| 6 1 | 2 3 | 18 | | -0.245004 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.957605 |
| 6 1 | 1 3 | 17 | | -0.224342 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
||T1||/||T2|| : 7.2963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.928339 |
| 6 1 | 2 3 | 18 | | -0.301386 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
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= 1.031166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591834 16.104613
2 0.665845 18.118556
3 1.031160 28.059283
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 -106.261344132289651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
||T1||/||T2|| : 9.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.252947 |
| 6 1 | 1 3 | 17 | | 0.926362 |
| 6 1 | 2 3 | 18 | | -0.245005 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.957605 |
| 6 1 | 1 3 | 17 | | -0.224344 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
||T1||/||T2|| : 7.2963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 25 | | 0.928339 |
| 6 1 | 2 3 | 18 | | -0.301387 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 |
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 |
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 |
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 |
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
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= 0.665845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591762 16.102676
2 0.665809 18.117593
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -106.626694525260035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2269 % / 0.9028 %
||T1||/||T2|| : 9.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.253324 |
| 6 1 | 1 3 | 17 | | 0.926451 |
| 6 1 | 2 3 | 18 | | -0.244718 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023244 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021643 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024847 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7160 %
Double Excitation Contribution (+/-): 0.2122 % / 1.0719 %
||T1||/||T2|| : 8.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.957376 |
| 6 1 | 1 3 | 17 | | -0.225747 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024857 |
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025030 |
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024305 |
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023901 |
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042237 |
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.023689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591751 16.102362
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 -106.700752901664984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9003 %
||T1||/||T2|| : 9.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 49 | | 0.253300 |
| 6 1 | 1 3 | 17 | | 0.926489 |
| 6 1 | 2 3 | 18 | | -0.244671 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023202 |
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021623 |
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024824 |
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 |
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12200
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.044660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6336407808 17.2422427372
2 0.6748792493 18.3643985484
3 1.0411733031 28.3317667804
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.658863070249993
@@ 7 2 -106.617624601724572
@@ 7 3 -106.251330547916766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.433305 |
| 7 1 | 1 3 | 17 | | 0.855474 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.872224 |
| 7 1 | 1 3 | 17 | | -0.417210 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044582 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062965 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8740 %
Double Excitation Contribution : 6.1260 %
||T1||/||T2|| : 3.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.950881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049502
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= 1.041173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633639 17.242183
2 0.674878 18.364354
3 1.041172 28.331728
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 -106.251331965475643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7037 %
Double Excitation Contribution : 5.2963 %
||T1||/||T2|| : 4.2286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.433299 |
| 7 1 | 1 3 | 17 | | 0.855476 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046027
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4227 %
Double Excitation Contribution : 4.5773 %
||T1||/||T2|| : 4.5659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.872229 |
| 7 1 | 1 3 | 17 | | -0.417199 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044581 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062966 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195369
Printed all double excitations greater than 0.042789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8740 %
Double Excitation Contribution : 6.1260 %
||T1||/||T2|| : 3.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.950881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 |
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049502
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= 0.674878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633594 17.240970
2 0.674871 18.364180
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.617632648868849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8062 %
Double Excitation Contribution : 5.1938 %
||T1||/||T2|| : 4.2724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.433868 |
| 7 1 | 1 3 | 17 | | 0.855792 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058316 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048054 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060919 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194737
Printed all double excitations greater than 0.045580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5201 %
Double Excitation Contribution : 4.4799 %
||T1||/||T2|| : 4.6176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.872703 |
| 7 1 | 1 3 | 17 | | -0.417370 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046644 |
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.043956 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046156 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.045446 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.045590 |
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061842 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050529 |
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.633594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.633591 17.240898
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 -106.658912500617063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8159 %
Double Excitation Contribution : 5.1841 %
||T1||/||T2|| : 4.2767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.433886 |
| 7 1 | 1 3 | 17 | | 0.855839 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058245 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048027 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060805 |
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194747
Printed all double excitations greater than 0.045537
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24345
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.034035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5918383626 16.1047410751
2 0.6658492840 18.1186806942
3 1.0311660655 28.0594559925
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -106.700665488433316
@@ 7 2 -106.626654566990283
@@ 7 3 -106.261337785543972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
||T1||/||T2|| : 9.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.252954 |
| 7 1 | 1 3 | 17 | | 0.926360 |
| 7 1 | 2 3 | 18 | | -0.245004 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.957605 |
| 7 1 | 1 3 | 17 | | -0.224342 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
||T1||/||T2|| : 7.2963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.928339 |
| 7 1 | 2 3 | 18 | | -0.301386 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
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= 1.031166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591834 16.104613
2 0.665845 18.118556
3 1.031160 28.059283
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 -106.261344132289651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8484 %
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
||T1||/||T2|| : 9.2649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.252947 |
| 7 1 | 1 3 | 17 | | 0.926362 |
| 7 1 | 2 3 | 18 | | -0.245005 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6899 %
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
||T1||/||T2|| : 8.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.957605 |
| 7 1 | 1 3 | 17 | | -0.224344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.198686
Printed all double excitations greater than 0.022892
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1562 %
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
||T1||/||T2|| : 7.2963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 28 | | 0.928339 |
| 7 1 | 2 3 | 18 | | -0.301387 |
+-----------------------------------------------------------------------------+
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 |
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 |
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 |
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 |
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198148
Printed all double excitations greater than 0.027157
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= 0.665845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591762 16.102676
2 0.665809 18.117593
Converged root to diff. 0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -106.626694525260035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8703 %
Double Excitation Contribution (+/-): 0.2269 % / 0.9028 %
||T1||/||T2|| : 9.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.253324 |
| 7 1 | 1 3 | 17 | | 0.926451 |
| 7 1 | 2 3 | 18 | | -0.244718 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023244 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024847 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021643 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.021258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7160 %
Double Excitation Contribution (+/-): 0.2122 % / 1.0719 %
||T1||/||T2|| : 8.7681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.957376 |
| 7 1 | 1 3 | 17 | | -0.225747 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025030 |
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024857 |
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023901 |
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024305 |
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042237 |
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.023689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.591762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.591751 16.102362
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 -106.700752901664984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8735 %
Double Excitation Contribution (+/-): 0.2262 % / 0.9003 %
||T1||/||T2|| : 9.3687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 49 | | 0.253300 |
| 7 1 | 1 3 | 17 | | 0.926489 |
| 7 1 | 2 3 | 18 | | -0.244671 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023202 |
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024824 |
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021623 |
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 |
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021227
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10808
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.200260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9182109592 24.9857911959
2 0.9188168913 25.0022794479
3 1.1983237344 32.6080475444
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.374292891864414
@@ 8 2 -106.373686959733661
@@ 8 3 -106.094180116651387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0662 %
Double Excitation Contribution : 4.9338 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.668820 |
| 7 2 | 1 1 | 10 | | 0.668820 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044425
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3979 %
Double Excitation Contribution : 3.6021 %
||T1||/||T2|| : 5.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.670067 |
| 7 2 | 1 1 | 10 | | 0.670067 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4859 %
Double Excitation Contribution : 7.5141 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.958948 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056700 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056700 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054824
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= 1.198324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918211 24.985780
2 0.918815 25.002241
3 1.198326 32.608101
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 -106.094178139546656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0662 %
Double Excitation Contribution : 4.9338 %
||T1||/||T2|| : 4.3896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.668820 |
| 7 2 | 1 1 | 10 | | 0.668820 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195004
Printed all double excitations greater than 0.044424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3979 %
Double Excitation Contribution : 3.6021 %
||T1||/||T2|| : 5.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.670067 |
| 7 2 | 1 1 | 10 | | 0.670067 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196365
Printed all double excitations greater than 0.037958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4859 %
Double Excitation Contribution : 7.5141 %
||T1||/||T2|| : 3.5083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.958948 |
+-----------------------------------------------------------------------------+
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 |
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056701 |
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056701 |
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192339
Printed all double excitations greater than 0.054824
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= 0.918815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918327 24.988939
2 0.918812 25.002159
Converged root to diff. 0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -106.373691391259356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1671 %
Double Excitation Contribution : 4.8329 %
||T1||/||T2|| : 4.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.669199 |
| 7 2 | 1 1 | 10 | | 0.669199 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.0022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4547 %
Double Excitation Contribution : 3.5453 %
||T1||/||T2|| : 5.2160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | -0.670286 |
| 7 2 | 1 1 | 10 | | 0.670286 |
+-----------------------------------------------------------------------------+
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039130 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037658
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.918327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.918327 24.988938
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 -106.374177255420847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.9889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1671 %
Double Excitation Contribution : 4.8329 %
||T1||/||T2|| : 4.4375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.669199 |
| 7 2 | 1 1 | 10 | | 0.669199 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195107
Printed all double excitations greater than 0.043968
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21585
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.177370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8934723431 24.3126192101
2 0.9148233939 24.8936108558
3 1.1591030329 31.5407979672
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -106.399031507902109
@@ 8 2 -106.377680457135966
@@ 8 3 -106.133400818138981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9797 %
Double Excitation Contribution (+/-): 0.2422 % / 0.7781 %
||T1||/||T2|| : 9.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.667282 |
| 6 3 | 2 1 | 19 | | -0.210074 |
| 7 2 | 1 1 | 10 | | 0.667282 |
| 7 2 | 2 1 | 11 | | -0.210074 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004823 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004634 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004634 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011031 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006578 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004823 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010081 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006036 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006960 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008093 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006783 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006534 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009681 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004389 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004419 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007218 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012646 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005006 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004745 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006868 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005665 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005618 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007935 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006960 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010081 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006036 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007218 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008093 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006783 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006534 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009681 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004389 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004419 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006868 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005665 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007935 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012646 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005006 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004745 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005618 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004212 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006045 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005571 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004706 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015584 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005267 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006727 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013045 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016347 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009974 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014281 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006067 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005844 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008385 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006297 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004212 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018762 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017411 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008390 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005891 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008354 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004920 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004278 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006777 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006489 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004124 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005325 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013045 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016347 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009974 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014281 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006067 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005844 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008385 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006297 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004212 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011031 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015584 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005267 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006578 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006727 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004920 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004278 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004212 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006045 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005571 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004706 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018762 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006777 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006489 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017411 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008390 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005891 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008354 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004124 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.004040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4308 %
Double Excitation Contribution (+/-): 0.2935 % / 1.2757 %
||T1||/||T2|| : 7.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.676267 |
| 7 2 | 1 1 | 10 | | -0.676267 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035282 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5053 %
Double Excitation Contribution (+/-): 0.4053 % / 23.0895 %
||T1||/||T2|| : 1.8045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.869079 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.293822 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.104518 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.293822 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.104518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.174935
Printed all double excitations greater than 0.096943
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= 1.159103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893466 24.312458
2 0.914831 24.893829
3 1.159361 31.547818
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= 1.159361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893467 24.312470
2 0.914832 24.893839
3 1.159360 31.547782
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 -106.133144166044843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9809 %
Double Excitation Contribution (+/-): 0.2418 % / 0.7773 %
||T1||/||T2|| : 9.8550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.667292 |
| 6 3 | 2 1 | 19 | | -0.210056 |
| 7 2 | 1 1 | 10 | | 0.667292 |
| 7 2 | 2 1 | 11 | | -0.210056 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004822 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004631 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004631 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011019 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006577 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004822 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010078 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006035 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006957 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008089 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006780 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006530 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009679 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004386 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004416 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007216 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012631 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005002 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004744 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006866 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005663 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005617 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007932 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006957 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010078 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006035 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007216 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008089 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006780 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006530 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009679 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004386 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004416 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006866 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005663 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007932 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012631 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005002 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004744 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005617 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004211 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006043 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005569 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004704 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015569 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005265 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006726 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013029 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016330 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009962 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014265 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006065 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005841 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008382 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006296 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004213 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018746 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017394 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008385 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005889 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008352 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004914 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004273 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006775 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006488 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004120 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005321 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013029 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016330 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009962 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014265 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006065 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005841 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008382 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006296 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004213 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011019 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015569 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005265 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006577 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006726 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004914 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004273 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004211 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006043 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005569 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004704 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018746 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006775 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006488 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017394 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008385 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005889 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008352 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004120 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198978
Printed all double excitations greater than 0.004038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4328 %
Double Excitation Contribution (+/-): 0.2930 % / 1.2742 %
||T1||/||T2|| : 7.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.676279 |
| 7 2 | 1 1 | 10 | | -0.676279 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035254 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.8970 %
Double Excitation Contribution (+/-): 0.4008 % / 22.7023 %
||T1||/||T2|| : 1.8244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 29 | | 0.871298 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.291132 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.103735 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.291132 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.103735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.175382
Printed all double excitations greater than 0.096131
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= 0.914832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893411 24.310956
2 0.914955 24.897182
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= 0.914955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893411 24.310961
2 0.914955 24.897187
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 -106.377549051781742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9964 %
Double Excitation Contribution (+/-): 0.2371 % / 0.7665 %
||T1||/||T2|| : 9.9320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.667368 |
| 6 3 | 2 1 | 19 | | -0.209984 |
| 7 2 | 1 1 | 10 | | 0.667368 |
| 7 2 | 2 1 | 11 | | -0.209984 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004813 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004611 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004611 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010862 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006573 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004813 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010040 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006928 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008029 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006710 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006477 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009648 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004371 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004369 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007183 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012390 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004949 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004009 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006846 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005641 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007903 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006928 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010040 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007183 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008029 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006710 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006477 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009648 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004371 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004369 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006846 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005641 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007903 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012390 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004949 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004009 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004195 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006023 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005554 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004693 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015374 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005251 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006722 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012770 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016070 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009778 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014043 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006034 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005815 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008347 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006289 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007740 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018539 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017116 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008315 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005870 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008329 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004862 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004231 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006757 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006485 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005462 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004088 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005290 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012770 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016070 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009778 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014043 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006034 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005815 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008347 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006289 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007740 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010862 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015374 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005251 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006573 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006722 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004862 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004231 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004195 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006023 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005554 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004693 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018539 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006757 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006485 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017116 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008315 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005870 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008329 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005462 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004088 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.004007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.2871 % / 1.2496 %
||T1||/||T2|| : 8.0048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.676404 |
| 7 2 | 1 1 | 10 | | -0.676404 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.034571 |
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.034571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.893411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.893409 24.310906
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 -106.399094474609555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9976 %
Double Excitation Contribution (+/-): 0.2367 % / 0.7657 %
||T1||/||T2|| : 9.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 18 | | 0.667373 |
| 6 3 | 2 1 | 19 | | -0.209980 |
| 7 2 | 1 1 | 10 | | 0.667373 |
| 7 2 | 2 1 | 11 | | -0.209980 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004812 |
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004608 |
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004608 |
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010849 |
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006570 |
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004812 |
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010036 |
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 |
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006924 |
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 |
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 |
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008026 |
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006707 |
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006474 |
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009646 |
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004368 |
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004366 |
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007181 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012379 |
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004948 |
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 |
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004006 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006844 |
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005639 |
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 |
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007900 |
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 |
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006924 |
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 |
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010036 |
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 |
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 |
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007181 |
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008026 |
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006707 |
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006474 |
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009646 |
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004368 |
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004366 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006844 |
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005639 |
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007900 |
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012379 |
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004948 |
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 |
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004006 |
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004193 |
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006020 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005550 |
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004690 |
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015357 |
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005249 |
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006720 |
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012756 |
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016055 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009768 |
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014030 |
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006033 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005811 |
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008343 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006288 |
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007739 |
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 |
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018522 |
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017101 |
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008309 |
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005869 |
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008327 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004854 |
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004224 |
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006755 |
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006484 |
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005460 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004083 |
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005284 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012756 |
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016055 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009768 |
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014030 |
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006033 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005811 |
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008343 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006288 |
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007739 |
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010849 |
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015357 |
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005249 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006570 |
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006720 |
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004854 |
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004224 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004193 |
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006020 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005550 |
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004690 |
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018522 |
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006755 |
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006484 |
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017101 |
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008309 |
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005869 |
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008327 |
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005460 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004083 |
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.004005
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9296163123
Total MP2 energy: -107.2711146565
Total CC2 energy: -107.2722063228
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7143352 | 19.43805 | 156778.455 | 96.80 |
| ^1Ag | 2 | 0.7398512 | 20.13238 | 162378.579 | 96.81 |
| ^1Ag | 3 | 0.8149840 | 22.17684 | 178868.320 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6278657 | 17.08510 | 137800.595 | 99.50 |
| ^3Ag | 2 | 0.7071476 | 19.24247 | 155200.960 | 98.76 |
| ^3Ag | 3 | 0.7986416 | 21.73214 | 175281.568 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 |
| ^1B3u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 |
| ^1B3u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 |
| ^3B3u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 |
| ^3B3u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 |
| ^1B2u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 |
| ^1B2u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 |
| ^3B2u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 |
| ^3B2u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9969450 | 27.12825 | 218804.144 | 97.00 |
| ^1B1g | 2 | 1.0010192 | 27.23912 | 219698.310 | 97.09 |
| ^1B1g | 3 | 1.2359371 | 33.63156 | 271256.827 | 97.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9835766 | 26.76448 | 215870.099 | 99.08 |
| ^3B1g | 2 | 1.0023987 | 27.27666 | 220001.094 | 98.99 |
| ^3B1g | 3 | 1.2193668 | 33.18066 | 267620.078 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6834777 | 18.59837 | 150006.010 | 96.92 |
| ^1B1u | 2 | 0.7220873 | 19.64899 | 158479.841 | 96.31 |
| ^1B1u | 3 | 0.7892480 | 21.47653 | 173219.919 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6206467 | 16.88866 | 136216.198 | 99.49 |
| ^3B1u | 2 | 0.7052096 | 19.18973 | 154775.609 | 99.00 |
| ^3B1u | 3 | 0.7816128 | 21.26877 | 171544.173 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 |
| ^1B2g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 |
| ^1B2g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 |
| ^3B2g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 |
| ^3B2g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 |
| ^1B3g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 |
| ^1B3g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 |
| ^3B3g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 |
| ^3B3g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9225733 | 25.10450 | 202481.432 | 97.53 |
| ^1Au | 2 | 0.9254532 | 25.18286 | 203113.505 | 97.26 |
| ^1Au | 3 | 1.2080011 | 32.87138 | 265125.587 | 97.48 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8961613 | 24.38579 | 196684.670 | 99.26 |
| ^3Au | 2 | 0.9230460 | 25.11736 | 202585.186 | 99.08 |
| ^3Au | 3 | 1.1878692 | 32.32356 | 260707.150 | 99.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5578711134
2 ^1Ag -106.5323550736
3 ^1Ag -106.4572222817
1 ^3Ag -106.6443406085
2 ^3Ag -106.5650587114
3 ^3Ag -106.4735647289
1 ^1B3u -106.6257578559
2 ^1B3u -106.5658013250
3 ^1B3u -106.2712841442
1 ^3B3u -106.7110907669
2 ^3B3u -106.5801847334
3 ^3B3u -106.2868858880
1 ^1B2u -106.6257578559
2 ^1B2u -106.5658013250
3 ^1B2u -106.2712841442
1 ^3B2u -106.7110907669
2 ^3B2u -106.5801847334
3 ^3B2u -106.2868858880
1 ^1B1g -106.2752612792
2 ^1B1g -106.2711871596
3 ^1B1g -106.0362692665
1 ^3B1g -106.2886297723
2 ^3B1g -106.2698075741
3 ^3B1g -106.0528395161
1 ^1B1u -106.5887286457
2 ^1B1u -106.5501190307
3 ^1B1u -106.4829582935
1 ^3B1u -106.6515596518
2 ^3B1u -106.5669967549
3 ^3B1u -106.4905935537
1 ^1B2g -106.6353810473
2 ^1B2g -106.5957204374
3 ^1B2g -106.2260280247
1 ^3B2g -106.6788060424
2 ^3B2g -106.6041499044
3 ^3B2g -106.2372220863
1 ^1B3g -106.6353810473
2 ^1B3g -106.5957204374
3 ^1B3g -106.2260280247
1 ^3B3g -106.6788060424
2 ^3B3g -106.6041499044
3 ^3B3g -106.2372220863
1 ^1Au -106.3496330290
2 ^1Au -106.3467530915
3 ^1Au -106.0642052554
1 ^3Au -106.3760450196
2 ^3Au -106.3491602880
3 ^3Au -106.0843371336
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2722063228
Total CCSD energy: -107.2840852349
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7141601 | 19.43329 | 156740.030 | 96.05 |
| ^1Ag | 2 | 0.7375647 | 20.07016 | 161876.736 | 95.94 |
| ^1Ag | 3 | 0.8160262 | 22.20520 | 179097.055 | 95.36 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6265535 | 17.04939 | 137512.603 | 99.37 |
| ^3Ag | 2 | 0.7075313 | 19.25291 | 155285.176 | 98.62 |
| ^3Ag | 3 | 0.8002893 | 21.77698 | 175643.187 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 |
| ^1B3u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 |
| ^1B3u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 |
| ^3B3u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 |
| ^3B3u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 |
| ^1B2u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 |
| ^1B2u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 |
| ^3B2u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 |
| ^3B2u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9921659 | 26.99821 | 217755.248 | 96.16 |
| ^1B1g | 2 | 0.9952338 | 27.08169 | 218428.576 | 96.10 |
| ^1B1g | 3 | 1.2201019 | 33.20066 | 267781.413 | 86.86 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9784617 | 26.62530 | 214747.510 | 98.85 |
| ^3B1g | 2 | 0.9967868 | 27.12395 | 218769.411 | 98.75 |
| ^3B1g | 3 | 1.2116698 | 32.97121 | 265930.787 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6808919 | 18.52801 | 149438.498 | 95.76 |
| ^1B1u | 2 | 0.7207107 | 19.61154 | 158177.710 | 95.38 |
| ^1B1u | 3 | 0.7914255 | 21.53578 | 173697.814 | 95.46 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6193836 | 16.85429 | 135938.995 | 99.35 |
| ^3B1u | 2 | 0.7040924 | 19.15933 | 154530.417 | 98.84 |
| ^3B1u | 3 | 0.7842256 | 21.33986 | 172117.613 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 |
| ^1B2g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 |
| ^1B2g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 |
| ^3B2g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 |
| ^3B2g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 |
| ^1B3g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 |
| ^1B3g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 |
| ^3B3g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 |
| ^3B3g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9201313 | 25.03805 | 201945.483 | 97.05 |
| ^1Au | 2 | 0.9204182 | 25.04585 | 202008.443 | 96.14 |
| ^1Au | 3 | 1.2002601 | 32.66074 | 263426.635 | 95.40 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8937986 | 24.32150 | 196166.114 | 99.18 |
| ^3Au | 2 | 0.9172381 | 24.95932 | 201310.499 | 98.79 |
| ^3Au | 3 | 1.1773704 | 32.03788 | 258402.937 | 97.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5699251044
2 ^1Ag -106.5465205484
3 ^1Ag -106.4680590030
1 ^3Ag -106.6575317063
2 ^3Ag -106.5765539053
3 ^3Ag -106.4837959826
1 ^1B3u -106.6400443150
2 ^1B3u -106.5801843905
3 ^1B3u -106.2863123792
1 ^3B3u -106.7242792897
2 ^3B3u -106.5949336306
3 ^3B3u -106.3017571992
1 ^1B2u -106.6400443150
2 ^1B2u -106.5801843905
3 ^1B2u -106.2863123792
1 ^3B2u -106.7242792897
2 ^3B2u -106.5949336306
3 ^3B2u -106.3017571992
1 ^1B1g -106.2919193109
2 ^1B1g -106.2888514025
3 ^1B1g -106.0639833332
1 ^3B1g -106.3056235747
2 ^3B1g -106.2872984470
3 ^3B1g -106.0724154021
1 ^1B1u -106.6031933300
2 ^1B1u -106.5633745530
3 ^1B1u -106.4926597551
1 ^3B1u -106.6647015943
2 ^3B1u -106.5799928419
3 ^3B1u -106.4998596784
1 ^1B2g -106.6500085186
2 ^1B2g -106.6091232392
3 ^1B2g -106.2394251699
1 ^3B2g -106.6922110241
2 ^3B2g -106.6185655046
3 ^3B2g -106.2500506831
1 ^1B3g -106.6500085186
2 ^1B3g -106.6091232392
3 ^1B3g -106.2394251699
1 ^3B3g -106.6922110241
2 ^3B3g -106.6185655046
3 ^3B3g -106.2500506831
1 ^1Au -106.3639539052
2 ^1Au -106.3636670371
3 ^1Au -106.0838251582
1 ^3Au -106.3902866483
2 ^3Au -106.3668471024
3 ^3Au -106.1067148147
Total SCF energy: -106.9296163123
Total RSTAR energy: -107.2840852349
Total CC3 energy: -107.2925038510
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.7133313 | 19.41073 | 156558.116 | 95.20 |
| ^1Ag | 2 | 0.7355924 | 20.01649 | 161443.877 | 95.05 |
| ^1Ag | 3 | 0.8142051 | 22.15565 | 178697.359 | 94.18 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.6268681 | 17.05795 | 137581.636 | 99.26 |
| ^3Ag | 2 | 0.7066494 | 19.22891 | 155091.623 | 98.26 |
| ^3Ag | 3 | 0.7989000 | 21.73917 | 175338.275 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 |
| ^1B3u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 |
| ^1B3u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 |
| ^3B3u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 |
| ^3B3u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 |
| ^1B2u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 |
| ^1B2u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 |
| ^3B2u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 |
| ^3B2u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.9898582 | 26.93541 | 217248.763 | 95.18 |
| ^1B1g | 2 | 0.9930392 | 27.02197 | 217946.910 | 95.07 |
| ^1B1g | 3 | 1.1766398 | 32.01800 | 258242.589 | 15.04 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9767322 | 26.57824 | 214367.942 | 98.53 |
| ^3B1g | 2 | 0.9946121 | 27.06477 | 218292.127 | 98.40 |
| ^3B1g | 3 | 1.2104969 | 32.93930 | 265673.350 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6798689 | 18.50017 | 149213.967 | 94.96 |
| ^1B1u | 2 | 0.7194348 | 19.57682 | 157897.681 | 94.37 |
| ^1B1u | 3 | 0.7901961 | 21.50233 | 173427.985 | 94.31 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6197239 | 16.86354 | 136013.669 | 99.24 |
| ^3B1u | 2 | 0.7040746 | 19.15884 | 154526.504 | 98.56 |
| ^3B1u | 3 | 0.7829925 | 21.30631 | 171846.991 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 |
| ^1B2g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 |
| ^1B2g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 |
| ^3B2g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 |
| ^3B2g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 |
| ^1B3g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 |
| ^1B3g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 |
| ^3B3g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 |
| ^3B3g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9183266 | 24.98894 | 201549.389 | 95.17 |
| ^1Au | 2 | 0.9188125 | 25.00216 | 201656.024 | 96.45 |
| ^1Au | 3 | 1.1983257 | 32.60810 | 263002.091 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8934094 | 24.31091 | 196080.692 | 99.00 |
| ^3Au | 2 | 0.9149548 | 24.89719 | 200809.365 | 98.46 |
| ^3Au | 3 | 1.1593597 | 31.54778 | 254450.037 | 76.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -106.5791725834
2 ^1Ag -106.5569114173
3 ^1Ag -106.4782987667
1 ^3Ag -106.6656357855
2 ^3Ag -106.5858544143
3 ^3Ag -106.4936038805
1 ^1B3u -106.6486127302
2 ^1B3u -106.5895986903
3 ^1B3u -106.2975740497
1 ^3B3u -106.7320219088
2 ^3B3u -106.6038063817
3 ^3B3u -106.3123640975
1 ^1B2u -106.6486127302
2 ^1B2u -106.5895986903
3 ^1B2u -106.2975740497
1 ^3B2u -106.7320219088
2 ^3B2u -106.6038063817
3 ^3B2u -106.3123640975
1 ^1B1g -106.3026456438
2 ^1B1g -106.2994646539
3 ^1B1g -106.1158640260
1 ^3B1g -106.3157716290
2 ^3B1g -106.2978917303
3 ^3B1g -106.0820069886
1 ^1B1u -106.6126349877
2 ^1B1u -106.5730690740
3 ^1B1u -106.5023078006
1 ^3B1u -106.6727799718
2 ^3B1u -106.5884292862
3 ^3B1u -106.5095113402
1 ^1B2g -106.6589125006
2 ^1B2g -106.6176326489
3 ^1B2g -106.2513319655
1 ^3B2g -106.7007529017
2 ^3B2g -106.6266945253
3 ^3B2g -106.2613441323
1 ^1B3g -106.6589125006
2 ^1B3g -106.6176326489
3 ^1B3g -106.2513319655
1 ^3B3g -106.7007529017
2 ^3B3g -106.6266945253
3 ^3B3g -106.2613441323
1 ^1Au -106.3741772554
2 ^1Au -106.3736913913
3 ^1Au -106.0941781395
1 ^3Au -106.3990944746
2 ^3Au -106.3775490518
3 ^3Au -106.1331441660
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6428.734 1653.068
Date and time (Linux) : Wed Oct 9 08:58:54 2019
Host name : nazare024.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 47 minutes 9 seconds
Total wall time used in DALTON: 27 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 08:58:54 2019
Host name : nazare024.cluster
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