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BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-31.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 12:04:46 2019
Host name : nazare073.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.100
*******************************************************************
*********** 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: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 1.55000000 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
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
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
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 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
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 25.563055 0.000000 1.000000 0.000000
IC 25.563055 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 19769.90 MHz ( 0.659453 cm-1)
@ Nuclear repulsion energy : 26.129032258065 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F 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 0.33 seconds
Total CPU time used in HERMIT: 0.35 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384300 -1.695799 -0.797753
Huckel EHT eigenvalues for symmetry : 2
-0.776232
Huckel EHT eigenvalues for symmetry : 3
-0.776232
Huckel EHT eigenvalues for symmetry : 5
-26.383158 -1.498502 -0.610888
Huckel EHT eigenvalues for symmetry : 6
-0.683768
Huckel EHT eigenvalues for symmetry : 7
-0.683768
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 12:04:46 2019
Host name : nazare073.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 18
@ 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 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 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 -198.631067943 1.44D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002479
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.699227957 2.88D-01 -6.82D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002186
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.702217249 5.68D-02 -2.99D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002736
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.702490831 1.73D-02 -2.74D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002388
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.702508108 4.25D-03 -1.73D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002506
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.702508917 5.73D-04 -8.09D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002464
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.702508934 5.45D-05 -1.75D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002468
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -198.702508935 3.79D-06 -1.60D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002467
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.702508935 5.29D-07 -1.05D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.702508934537 5.29D-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 : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.44439977 -1.68452951 -0.67360886 0.67732553 0.99254626
2.00089485 2.15484976 3.19354594 3.78737874 7.13845586
7.26724008 8.72530567 8.81779614 9.11292791 13.18317346
22.10673114
2 B3u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579
7.33028393 8.59947705 8.83718669
3 B2u -0.77648024 0.79556050 1.94700831 3.79374745 7.14068579
7.33028393 8.59947705 8.83718669
4 B1g 2.15484976 7.26724008 8.72530567
5 B1u -26.44424660 -1.54465336 -0.04332584 0.76343078 1.18127258
2.26189688 3.13118011 3.39264092 4.54467372 7.31901828
7.49576655 8.80064311 9.00694799 10.33107274 14.14634163
22.15065870
6 B2g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302
7.39679555 8.98364727 9.07880993
7 B3g -0.69918093 0.93636777 2.57495363 3.95852229 7.33376302
7.39679555 8.98364727 9.07880993
8 Au 2.26189688 7.31901828 8.80064311
E(LUMO) : -0.04332584 au (symmetry 5)
- E(HOMO) : -0.67360886 au (symmetry 1)
------------------------------------------
gap : 0.63028303 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.148 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.702508934537
@ Nuclear repulsion: 26.129032258065
@ Electronic energy: -224.831541192602
@ Final gradient norm: 0.000000528641
Date and time (Linux) : Wed Oct 9 12:04:46 2019
Host name : nazare073.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 F :s 0.7037 -0.0037 0.0063 0.0350 -0.0090 0.0976 0.0000
2 F :s -0.0122 0.6734 0.1343 -0.2235 0.0289 0.5459 0.0000
3 F :s 0.0039 0.0045 -0.0030 -0.5045 0.1043 -0.1099 -0.0000
4 F :s 0.0014 -0.0163 0.0325 2.0801 -0.2207 -0.0192 0.0000
5 F :pz -0.0013 -0.0379 0.6101 -0.0285 -0.1394 -0.4942 -0.0000
6 F :pz 0.0004 -0.0173 0.0354 -0.1268 -1.1055 0.3170 -0.0000
7 F :pz 0.0004 0.0039 0.0217 0.2173 0.9536 0.2451 0.0000
8 F :dxx 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 0.0044
9 F :dyy 0.0010 0.0007 0.0001 -0.0505 0.0104 -0.0157 -0.0044
10 F :dzz 0.0008 0.0009 -0.0023 -0.0503 0.0082 -0.0188 -0.0000
11 F :dxx 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 -0.3528
12 F :dyy 0.0017 0.0008 0.0019 -0.3554 0.0465 0.0717 0.3528
13 F :dzz 0.0015 0.0069 -0.0193 -0.3799 0.1582 -0.4342 0.0000
14 F :fxxz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 0.0030
15 F :fyyz 0.0001 0.0017 -0.0037 0.0097 0.0778 -0.0257 -0.0030
16 F :fzzz 0.0001 0.0005 -0.0001 0.0111 0.0710 -0.0196 0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.6362 -0.1081 -0.0207 -0.0000 -0.0000 -0.0676
2 F :s -2.9056 -0.4607 -0.0066 -0.0000 -0.0000 -0.2623
3 F :s 0.9541 0.1164 -0.0075 0.0000 0.0000 0.0960
4 F :s -0.7203 -0.0691 0.1700 0.0000 0.0000 -0.0565
5 F :pz 0.1543 -2.4110 -0.3361 -0.0000 0.0000 0.2205
6 F :pz -0.3222 4.0233 0.3163 -0.0000 0.0000 -0.0008
7 F :pz 0.0471 0.1010 0.0157 0.0000 -0.0000 -0.0362
8 F :dxx 0.1372 0.0165 0.0057 -0.0067 -0.4087 -0.2131
9 F :dyy 0.1372 0.0165 0.0057 0.0067 0.4087 -0.2131
10 F :dzz 0.1294 0.0294 -0.0072 -0.0000 0.0000 0.4838
11 F :dxx 0.8315 0.0246 -0.0491 -0.0021 0.1998 0.1779
12 F :dyy 0.8315 0.0246 -0.0491 0.0021 -0.1998 0.1779
13 F :dzz 0.6513 0.1929 -0.0644 0.0000 0.0000 -0.1510
14 F :fxxz 0.0258 -0.2990 0.2786 -0.3532 0.0072 -0.0270
15 F :fyyz 0.0258 -0.2990 0.2786 0.3532 -0.0072 -0.0270
16 F :fzzz 0.0139 -0.2727 -0.1689 0.0000 -0.0000 -0.0566
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409
2 F :px -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067
3 F :px -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019
4 F :dxz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935
5 F :dxz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591
6 F :fxxx -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761
7 F :fxyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761
8 F :fxzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410
Orbital 8
1 F :px 0.0427
2 F :px 3.1846
3 F :px -0.4147
4 F :dxz -0.1493
5 F :dxz 0.0744
6 F :fxxx -0.5272
7 F :fxyy -0.5272
8 F :fxzz -0.5614
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6945 -0.2610 0.1096 -2.4499 0.0999 -0.0000 0.0409
2 F :py -0.0050 -0.8372 -0.2443 4.0727 0.0392 -0.0000 0.5067
3 F :py -0.0095 0.9089 0.0906 0.2187 -0.0445 0.0000 -0.1019
4 F :dyz -0.0013 -0.0022 -0.0150 0.0091 0.0677 -0.0000 0.7935
5 F :dyz -0.0076 -0.0046 0.6785 0.0202 0.0102 0.0000 -0.3591
6 F :fxxy -0.0003 0.0601 0.0211 -0.2981 -0.1329 0.4330 -0.0761
7 F :fyyy -0.0003 0.0601 0.0211 -0.2981 -0.1329 -0.1443 -0.0761
8 F :fyzz 0.0025 0.0577 0.0075 -0.2826 0.4185 0.0000 -0.1410
Orbital 8
1 F :py 0.0427
2 F :py 3.1846
3 F :py -0.4147
4 F :dyz -0.1493
5 F :dyz 0.0744
6 F :fxxy -0.5272
7 F :fyyy -0.5272
8 F :fyzz -0.5614
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0088 0.0134 0.8174
2 F :dxy 0.7057 0.0042 -0.3995
3 F :fxyz -0.0060 0.7063 -0.0144
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0012 0.0013 0.0351 -0.0627 -0.0000 -0.0948
2 F :s -0.0123 0.7185 -0.1458 -0.1048 -0.4138 0.0000 -0.3660
3 F :s 0.0040 0.0043 -0.0092 -0.3252 -0.5873 0.0000 -0.2707
4 F :s 0.0006 0.0027 -0.0763 1.1720 3.6855 -0.0000 2.2357
5 F :pz -0.0011 0.0584 0.7246 -0.2125 0.0459 -0.0000 -0.7410
6 F :pz 0.0002 -0.0018 -0.0461 -0.6497 0.6743 0.0000 1.3721
7 F :pz 0.0007 -0.0090 0.1909 0.8903 -1.7213 0.0000 -1.0566
8 F :dxx 0.0010 0.0011 -0.0019 -0.0355 -0.0427 -0.0017 -0.0184
9 F :dyy 0.0010 0.0011 -0.0019 -0.0355 -0.0427 0.0017 -0.0184
10 F :dzz 0.0008 -0.0001 -0.0002 -0.0306 -0.0567 0.0000 -0.0030
11 F :dxx 0.0018 0.0021 -0.0066 -0.2186 -0.4449 0.3573 -0.4723
12 F :dyy 0.0018 0.0021 -0.0066 -0.2186 -0.4449 -0.3573 -0.4723
13 F :dzz 0.0016 -0.0010 0.0009 -0.2491 -0.4430 -0.0000 0.2974
14 F :fxxz 0.0001 -0.0002 0.0039 0.0440 -0.0407 0.0011 -0.1053
15 F :fyyz 0.0001 -0.0002 0.0039 0.0440 -0.0407 -0.0011 -0.1053
16 F :fzzz 0.0001 0.0002 0.0046 0.0450 -0.0463 -0.0000 -0.0912
Orbital 8 9 10 11 12
1 F :s -0.6057 0.1386 -0.0000 0.1500 0.0000
2 F :s -2.7946 0.7443 0.0000 0.4175 0.0000
3 F :s 1.0507 -0.2618 0.0000 -0.1655 -0.0000
4 F :s -1.6579 0.6690 0.0000 -0.1621 0.0000
5 F :pz -0.6566 -2.3889 -0.0000 0.3089 -0.0000
6 F :pz 0.9997 3.8593 0.0000 0.5366 0.0000
7 F :pz 0.4718 0.0980 0.0000 -0.1904 0.0000
8 F :dxx 0.1412 -0.0196 0.0127 -0.0904 0.4104
9 F :dyy 0.1412 -0.0196 -0.0127 -0.0904 -0.4104
10 F :dzz 0.1338 -0.0466 -0.0000 0.0839 -0.0000
11 F :dxx 0.8955 -0.2043 -0.0029 0.0009 -0.2092
12 F :dyy 0.8955 -0.2043 0.0029 0.0009 0.2092
13 F :dzz 0.7861 -0.4295 0.0000 -0.0316 -0.0000
14 F :fxxz -0.0786 -0.2222 -0.3537 0.1073 0.0124
15 F :fyyz -0.0786 -0.2222 0.3537 0.1073 -0.0124
16 F :fzzz -0.0732 -0.2899 0.0000 -0.3000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7373 -0.1876 0.0110 -2.5022 -0.0000 -0.0503 -0.0864
2 F :px -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315
3 F :px -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890
4 F :dxz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468
5 F :dxz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658
6 F :fxxx 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819
7 F :fxyy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819
8 F :fxzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871
Orbital 8
1 F :px 0.0263
2 F :px -1.8083
3 F :px 0.1951
4 F :dxz -0.6965
5 F :dxz 0.4166
6 F :fxxx 0.3196
7 F :fxyy 0.3196
8 F :fxzz 0.2090
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7373 -0.1876 0.0110 -2.5022 0.0000 -0.0503 -0.0864
2 F :py -0.0080 -0.9237 0.1404 4.1520 0.0000 -0.2206 3.0315
3 F :py -0.0004 1.1855 -0.2431 0.0581 -0.0000 0.0796 -0.4890
4 F :dyz -0.0004 0.0041 0.0083 0.0011 0.0000 -0.1187 -0.4468
5 F :dyz 0.0012 0.0242 0.7592 0.0328 -0.0000 0.0124 0.2658
6 F :fxxy 0.0003 0.0640 -0.0123 -0.2917 0.4330 -0.0684 -0.4819
7 F :fyyy 0.0003 0.0640 -0.0123 -0.2917 -0.1443 -0.0684 -0.4819
8 F :fyzz 0.0016 0.0646 0.0027 -0.3016 -0.0000 0.4837 -0.4871
Orbital 8
1 F :py 0.0263
2 F :py -1.8083
3 F :py 0.1951
4 F :dyz -0.6965
5 F :dyz 0.4166
6 F :fxxy 0.3196
7 F :fyyy 0.3196
8 F :fyzz 0.2090
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0033 -0.0254 -0.8208
2 F :dxy 0.7147 0.0058 0.4183
3 F :fxyz 0.0022 0.7073 -0.0247
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 12:04:46 2019
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4444
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4442
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2553205454560441
Iter. 1: Coupled cluster CC2 energy : -199.2553087703681740
Iter. 2: Coupled cluster CC2 energy : -199.2654736100998605
Iter. 3: Coupled cluster CC2 energy : -199.2681030936897741
Iter. 4: Coupled cluster CC2 energy : -199.2680618774649020
Iter. 5: Coupled cluster CC2 energy : -199.2680521311573330
Iter. 6: Coupled cluster CC2 energy : -199.2680620064853940
Iter. 7: Coupled cluster CC2 energy : -199.2680628739039435
Iter. 8: Coupled cluster CC2 energy : -199.2680626213476671
Iter. 9: Coupled cluster CC2 energy : -199.2680626179758576
CC2 energy converged to within 0.10D-07 is -199.268062617976
Final 2-norm of the CC vector function: 1.34538842D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total MP2 energy: -199.2553205455
Total CC2 energy: -199.2680626180
+--------------------------------------------+
! 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: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9096561592 24.7530032470
2 1.0429471200 28.3800347932
3 1.0540934370 28.6833415061
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.358406458773032
@@ 1 2 -198.225115497968631
@@ 1 3 -198.213969181023316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.0113 %
Double Excitation Contribution : 15.9887 %
||T1||/||T2|| : 2.2923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.897423 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.216218 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.270256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.183315
Printed all double excitations greater than 0.079972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0465 %
Double Excitation Contribution : 5.9535 %
||T1||/||T2|| : 3.9745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.927535 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.142914 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.090731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1624 %
Double Excitation Contribution : 11.8376 %
||T1||/||T2|| : 2.7290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.248839 |
| 2 2 | 1 1 | 27 | | 0.532516 |
| 3 3 | 1 1 | 34 | | 0.532516 |
| 6 6 | 1 1 | 55 | | -0.320733 |
| 7 7 | 1 1 | 62 | | -0.320733 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.098511 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | -0.102328 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.102328 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | 7574 | 0.167638 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | 7987 | 0.167638 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | 8028 | -0.073636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.187790
Printed all double excitations greater than 0.068812
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8407322090 22.8774871566
2 0.9730640693 26.4784202500
3 1.0118070414 27.5326701501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.427330408982669
@@ 1 2 -198.294998548700221
@@ 1 3 -198.256255576568577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4116 %
Double Excitation Contribution (+/-): 0.2681 % / 1.3203 %
||T1||/||T2|| : 7.8713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.970826 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.065937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.025206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2404 %
Double Excitation Contribution (+/-): 0.7772 % / 0.9824 %
||T1||/||T2|| : 7.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.640343 |
| 3 3 | 1 1 | 34 | | 0.640344 |
| 6 6 | 1 1 | 55 | | 0.232228 |
| 7 7 | 1 1 | 62 | | 0.232230 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.050291 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.050290 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057217 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057217 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.026955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198233
Printed all double excitations greater than 0.026530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1699 %
Double Excitation Contribution (+/-): 1.1436 % / 1.6866 %
||T1||/||T2|| : 5.8595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.689561 |
| 3 3 | 1 1 | 34 | | 0.689569 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | 0.064916 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.064915 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.071531 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.071532 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (-) 8028 | 0.035856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033646
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985839047 2.6826045084
2 0.9182514368 24.9868926470
3 0.9456605586 25.7327327936
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.169478713249475
@@ 2 2 -198.349811181217575
@@ 2 3 -198.322402059328425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4893 %
Double Excitation Contribution : 6.5107 %
||T1||/||T2|| : 3.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.962177 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.200550 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.051599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193380
Printed all double excitations greater than 0.051032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8012 %
Double Excitation Contribution : 12.1988 %
||T1||/||T2|| : 2.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.762770 |
| 5 6 | 2 1 | 39 | | -0.538569 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.169704 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.231547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.187405
Printed all double excitations greater than 0.069854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2518 %
Double Excitation Contribution : 4.7482 %
||T1||/||T2|| : 4.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.577046 |
| 5 6 | 2 1 | 39 | | 0.784130 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.103965 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.062311 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.049195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043581
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0604167004 1.6440220483
2 0.8982456264 24.4425068561
3 0.9201135703 25.0375638788
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.207645917539082
@@ 2 2 -198.369816991531223
@@ 2 3 -198.347949047653941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3499 %
Double Excitation Contribution (+/-): 0.3183 % / 1.3318 %
||T1||/||T2|| : 7.7202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.985207 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.083998 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.030284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.9911 % / 1.5584 %
||T1||/||T2|| : 6.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.940731 |
| 5 6 | 2 1 | 39 | | 0.274719 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.083200 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.089978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6740 %
Double Excitation Contribution (+/-): 1.7235 % / 2.6025 %
||T1||/||T2|| : 4.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | -0.214380 |
| 5 6 | 2 1 | 39 | | 0.946420 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | 0.064124 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.095042 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.099716 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | 0.075305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041598
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0985839047 2.6826045084
2 0.9182514368 24.9868926470
3 0.9456605586 25.7327327936
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.169478713249475
@@ 3 2 -198.349811181217575
@@ 3 3 -198.322402059328425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4893 %
Double Excitation Contribution : 6.5107 %
||T1||/||T2|| : 3.7894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.962177 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.200550 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.051599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193380
Printed all double excitations greater than 0.051032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8012 %
Double Excitation Contribution : 12.1988 %
||T1||/||T2|| : 2.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.762770 |
| 5 7 | 2 1 | 42 | | -0.538569 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.169704 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.231547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.187405
Printed all double excitations greater than 0.069854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2518 %
Double Excitation Contribution : 4.7482 %
||T1||/||T2|| : 4.4789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.577046 |
| 5 7 | 2 1 | 42 | | 0.784130 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.103965 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.049195 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.062311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195194
Printed all double excitations greater than 0.043581
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0604167004 1.6440220483
2 0.8982456264 24.4425068561
3 0.9201135703 25.0375638788
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.207645917539082
@@ 3 2 -198.369816991531195
@@ 3 3 -198.347949047653970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3499 %
Double Excitation Contribution (+/-): 0.3183 % / 1.3318 %
||T1||/||T2|| : 7.7202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.985207 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.083998 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.030284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4505 %
Double Excitation Contribution (+/-): 0.9911 % / 1.5584 %
||T1||/||T2|| : 6.1824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.940731 |
| 5 7 | 2 1 | 42 | | 0.274719 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.083200 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.089978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6740 %
Double Excitation Contribution (+/-): 1.7235 % / 2.6025 %
||T1||/||T2|| : 4.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.214380 |
| 5 7 | 2 1 | 42 | | 0.946420 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | 0.064124 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.095042 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.099716 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | 0.075305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041598
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0328315418 28.1047759070
2 1.0342170719 28.1424780998
3 1.1197866491 30.4709447430
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.235231076217161
@@ 4 2 -198.233845546080460
@@ 4 3 -198.148275968833218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4834 %
Double Excitation Contribution : 8.5166 %
||T1||/||T2|| : 3.2775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.674822 |
| 3 2 | 1 1 | 7 | | 0.674771 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.066650 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.066656 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.156992 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.157005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.191294
Printed all double excitations greater than 0.058366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8861 %
Double Excitation Contribution : 9.1139 %
||T1||/||T2|| : 3.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.670192 |
| 3 2 | 1 1 | 7 | | 0.670203 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.072109 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.072105 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.159651 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.159649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5461 %
Double Excitation Contribution : 6.4539 %
||T1||/||T2|| : 3.8072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.677299 |
| 7 6 | 1 1 | 24 | | 0.676813 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.127129 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | -0.127219 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.055917 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.055952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193438
Printed all double excitations greater than 0.050809
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0118068736 27.5326655849
2 1.0327583876 28.1027852808
3 1.1015565703 29.9748790639
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.256255744336784
@@ 4 2 -198.235304230386333
@@ 4 3 -198.166506047660391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1699 %
Double Excitation Contribution (+/-): 1.1435 % / 1.6866 %
||T1||/||T2|| : 5.8596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.689567 |
| 3 2 | 1 1 | 7 | | 0.689562 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.064915 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.064915 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.071531 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.071531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197150
Printed all double excitations greater than 0.033646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1626 %
Double Excitation Contribution (+/-): 1.5672 % / 2.2701 %
||T1||/||T2|| : 5.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.691775 |
| 3 2 | 1 1 | 7 | | 0.691785 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.073527 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.073527 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.080539 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.080539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196125
Printed all double excitations greater than 0.039178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3795 %
Double Excitation Contribution (+/-): 1.5198 % / 2.1008 %
||T1||/||T2|| : 5.1595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | -0.692252 |
| 7 6 | 1 1 | 24 | | -0.692289 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.042729 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.042724 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | -0.064750 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | 0.070220 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.064745 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.070214 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.044458 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.044460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038055
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4840414068 13.1714366935
2 0.9713363798 26.4314074272
3 1.0068297237 27.3972304463
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.784021211192680
@@ 5 2 -198.296726238198005
@@ 5 3 -198.261232894250014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7320 %
Double Excitation Contribution : 3.2680 %
||T1||/||T2|| : 5.4406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.935138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.045024 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.071281 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | 41 | 0.055181 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.042311 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.042311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.196705
Printed all double excitations greater than 0.036155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7177 %
Double Excitation Contribution : 7.2823 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.680354 |
| 3 7 | 1 1 | 63 | | -0.680354 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.136615 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.136615 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | 1007 | -0.062072 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | 1014 | 0.062072 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.068871 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.068871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6249 %
Double Excitation Contribution : 11.3751 %
||T1||/||T2|| : 2.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.451478 |
| 3 7 | 1 1 | 63 | | -0.451478 |
| 5 1 | 1 1 | 1 | | 0.606288 |
| 5 1 | 2 2 | 16 | | 0.293140 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | -0.113758 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.113758 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.201272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067454
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1235495031 3.3619529989
2 0.9145768658 24.8869024853
3 0.9502321289 25.8571315473
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.144513114835888
@@ 5 2 -198.353485752158576
@@ 5 3 -198.317830489106512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5392 %
Double Excitation Contribution (+/-): 0.1136 % / 0.3473 %
||T1||/||T2|| : 14.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.989148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.018526 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.015968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9917 %
Double Excitation Contribution (+/-): 0.8457 % / 1.1626 %
||T1||/||T2|| : 6.9853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.656489 |
| 3 7 | 1 1 | 63 | | -0.656489 |
| 5 1 | 1 1 | 1 | | -0.239089 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.058717 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.058717 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.050742 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.050742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3355 %
Double Excitation Contribution (+/-): 1.0804 % / 1.5841 %
||T1||/||T2|| : 6.0440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.694573 |
| 3 7 | 1 1 | 63 | | -0.694573 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.065489 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.065489 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.060212 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | 0.060212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032647
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.848
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1666451204 4.5346443973
2 0.8580688782 23.3492419245
3 1.0000444924 27.2125949095
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.101417497596941
@@ 6 2 -198.409993739732300
@@ 6 3 -198.268018125586593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0225 %
Double Excitation Contribution : 7.9775 %
||T1||/||T2|| : 3.3964
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 | 15 | | 0.954928 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.229567 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.060666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0277 %
Double Excitation Contribution : 7.9723 %
||T1||/||T2|| : 3.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.954375 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.194615 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.088887 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.064801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1707 %
Double Excitation Contribution : 8.8293 %
||T1||/||T2|| : 3.2134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.946938 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | -0.078384 |
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | -0.070197 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | 0.202656 |
| 7 5 3 6 | 7 7 1 1 | 42 44 | 3009 | -0.059904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059428
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382972797 3.7632604135
2 0.8383883557 22.8137076634
3 0.9848194968 26.7983017060
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.129765338260853
@@ 6 2 -198.429674262300580
@@ 6 3 -198.283243121136337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.3028 % / 1.5595 %
||T1||/||T2|| : 7.2593
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 | 15 | | 0.984520 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.094835 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0857 %
Double Excitation Contribution (+/-): 1.1577 % / 1.7566 %
||T1||/||T2|| : 5.7718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.976867 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.092701 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.034588 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.085625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1280 %
Double Excitation Contribution (+/-): 1.4941 % / 2.3779 %
||T1||/||T2|| : 4.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 16 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | -0.051053 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (+) 795 | 0.098187 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | 0.103759 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | 0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039355
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.851
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1666451204 4.5346443973
2 0.8580688782 23.3492419245
3 1.0000444924 27.2125949095
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.101417497596941
@@ 7 2 -198.409993739732300
@@ 7 3 -198.268018125586565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0225 %
Double Excitation Contribution : 7.9775 %
||T1||/||T2|| : 3.3964
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 | 18 | | 0.954928 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.229567 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.060666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056489
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0277 %
Double Excitation Contribution : 7.9723 %
||T1||/||T2|| : 3.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.954375 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.194615 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.088887 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.064801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1707 %
Double Excitation Contribution : 8.8293 %
||T1||/||T2|| : 3.2134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.946938 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | -0.078384 |
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | -0.070197 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | 0.202656 |
| 5 5 1 7 | 9 10 1 1 | 9 50 | 3390 | -0.059904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.190967
Printed all double excitations greater than 0.059428
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1382972797 3.7632604135
2 0.8383883557 22.8137076634
3 0.9848194968 26.7983017060
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.129765338260825
@@ 7 2 -198.429674262300608
@@ 7 3 -198.283243121136337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1377 %
Double Excitation Contribution (+/-): 0.3028 % / 1.5595 %
||T1||/||T2|| : 7.2593
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 | 18 | | 0.984520 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.094835 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198129
Printed all double excitations greater than 0.027293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0857 %
Double Excitation Contribution (+/-): 1.1577 % / 1.7566 %
||T1||/||T2|| : 5.7718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.976867 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.092701 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.034588 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.085625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1280 %
Double Excitation Contribution (+/-): 1.4941 % / 2.3779 %
||T1||/||T2|| : 4.9826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 19 | | 0.972069 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | -0.051053 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (+) 798 | 0.098187 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | 0.103759 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | 0.041980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196090
Printed all double excitations greater than 0.039355
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9701950692 26.4003507874
2 0.9713370623 26.4314259996
3 1.1821572666 32.1681355791
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.297867548747149
@@ 8 2 -198.296725555675039
@@ 8 3 -198.085905351338027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9513 %
Double Excitation Contribution : 7.0487 %
||T1||/||T2|| : 3.6314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.681307 |
| 3 6 | 1 1 | 24 | | 0.681064 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.135776 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.135828 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.060674 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.060696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7176 %
Double Excitation Contribution : 7.2824 %
||T1||/||T2|| : 3.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.680248 |
| 3 6 | 1 1 | 24 | | 0.680459 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.136631 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.136591 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | -0.062088 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.062069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.192580
Printed all double excitations greater than 0.053972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.1681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9442 %
Double Excitation Contribution : 8.0558 %
||T1||/||T2|| : 3.3784
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 | 14 | | -0.675346 |
| 7 2 | 1 1 | 7 | | 0.675081 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.063865 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.063890 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.148195 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | -0.148254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.191775
Printed all double excitations greater than 0.056766
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9502279401 25.8570175652
2 0.9706588079 26.4129697583
3 1.1643279275 31.6829745820
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.317834677872185
@@ 8 2 -198.297403810083267
@@ 8 3 -198.103734690461408
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3353 %
Double Excitation Contribution (+/-): 1.0804 % / 1.5843 %
||T1||/||T2|| : 6.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.694582 |
| 3 6 | 1 1 | 24 | | 0.694565 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.065489 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.065492 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.060211 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.060214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197317
Printed all double excitations greater than 0.032648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8971 %
Double Excitation Contribution (+/-): 1.2587 % / 1.8442 %
||T1||/||T2|| : 5.5882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.695478 |
| 3 6 | 1 1 | 24 | | 0.695526 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.069365 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.069360 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.063902 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.063897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035230
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.6830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1660 %
Double Excitation Contribution (+/-): 1.5851 % / 2.2489 %
||T1||/||T2|| : 5.0082
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 | 14 | | 0.692692 |
| 7 2 | 1 1 | 7 | | 0.692712 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.070717 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.077594 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.070718 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.077594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039161
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2680626179758576
Iter. 1: Coupled cluster CCSD energy : -199.2395897440223393
Iter. 2: Coupled cluster CCSD energy : -199.2504827832694048
Iter. 3: Coupled cluster CCSD energy : -199.2580185499467973
Iter. 4: Coupled cluster CCSD energy : -199.2587787202714082
Iter. 5: Coupled cluster CCSD energy : -199.2589472514901274
Iter. 6: Coupled cluster CCSD energy : -199.2589526204644415
Iter. 7: Coupled cluster CCSD energy : -199.2589454081327744
Iter. 8: Coupled cluster CCSD energy : -199.2589281289801590
Iter. 9: Coupled cluster CCSD energy : -199.2589260616143747
Iter. 10: Coupled cluster CCSD energy : -199.2589253654941217
Iter. 11: Coupled cluster CCSD energy : -199.2589249961674511
Iter. 12: Coupled cluster CCSD energy : -199.2589250228431865
Iter. 13: Coupled cluster CCSD energy : -199.2589250420933240
Iter. 14: Coupled cluster CCSD energy : -199.2589250070952858
Iter. 15: Coupled cluster CCSD energy : -199.2589250305628354
Iter. 16: Coupled cluster CCSD energy : -199.2589250350541761
CCSD energy converged to within 0.10D-07 is -199.258925035054
Final 2-norm of the CC vector function: 4.66965417D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2680626180
Total CCSD energy: -199.2589250351
+--------------------------------------------+
! 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: 12175
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 0.3173351063 8.6351275000
2 0.6918803108 18.8270209637
3 0.8564636032 23.3055601680
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.941589928785987
@@ 1 2 -198.567044724283505
@@ 1 3 -198.402461431874940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1433 %
Double Excitation Contribution : 99.8567 %
||T1||/||T2|| : 0.0379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.013281 |
| 3 3 | 1 1 | 34 | | -0.013281 |
| 5 5 | 1 1 | 41 | | -0.021334 |
| 6 6 | 1 1 | 55 | | 0.015865 |
| 7 7 | 1 1 | 62 | | 0.015865 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.558179 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.558179 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.412073 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.412073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.007571
Printed all double excitations greater than 0.199857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0660 %
Double Excitation Contribution : 79.9340 %
||T1||/||T2|| : 0.5010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.151012 |
| 1 1 | 3 2 | 16 | | -0.104144 |
| 5 5 | 1 1 | 41 | | -0.399887 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.821408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.089590
Printed all double excitations greater than 0.178812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9083 %
Double Excitation Contribution : 94.0917 %
||T1||/||T2|| : 0.2506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.080849 |
| 1 1 | 2 2 | 15 | | -0.074481 |
| 2 2 | 1 1 | 27 | | -0.060207 |
| 3 3 | 1 1 | 34 | | -0.060207 |
| 5 5 | 1 1 | 41 | | 0.193567 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.347642 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.347642 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.325192 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.469827 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.469827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9196
Printed all single excitations greater than 0.048614
Printed all double excitations greater than 0.194002
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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 0.8280801275 22.5332065064
2 0.9744125940 26.5151154735
3 1.0213700427 27.7928926516
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.430844907541427
@@ 1 2 -198.284512441085042
@@ 1 3 -198.237554992386151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4739 %
Double Excitation Contribution (+/-): 0.1741 % / 2.3519 %
||T1||/||T2|| : 6.2119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.966231 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.103886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5070 %
Double Excitation Contribution (+/-): 0.3518 % / 1.1412 %
||T1||/||T2|| : 8.1228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.260116 |
| 2 2 | 1 1 | 27 | | 0.580145 |
| 3 3 | 1 1 | 34 | | 0.580145 |
| 6 6 | 1 1 | 55 | | 0.328942 |
| 7 7 | 1 1 | 62 | | 0.328942 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.026478 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.034735 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.026478 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.034735 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.045274 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.045274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1674 %
Double Excitation Contribution (+/-): 0.2560 % / 1.5767 %
||T1||/||T2|| : 7.3189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.952027 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | -0.078857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198159
Printed all double excitations greater than 0.027075
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.0894294552 2.4334992654
2 0.6958087800 18.9339200481
3 0.9511641952 25.8824943625
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.169495579844721
@@ 2 2 -198.563116255096617
@@ 2 3 -198.307760839849834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4944 %
Double Excitation Contribution : 11.5056 %
||T1||/||T2|| : 2.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.935843 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.303484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.188143
Printed all double excitations greater than 0.067840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6216 %
Double Excitation Contribution : 89.3784 %
||T1||/||T2|| : 0.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.106727 |
| 5 6 | 1 1 | 38 | | 0.291942 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.906338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.065182
Printed all double excitations greater than 0.189080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7350 %
Double Excitation Contribution : 5.2650 %
||T1||/||T2|| : 4.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.739699 |
| 5 6 | 2 1 | 39 | | 0.629820 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | -0.050233 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.092901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045891
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.0559786073 1.5232553917
2 0.6284090857 17.0998810710
3 0.9039763767 24.5984485042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.202946427720292
@@ 2 2 -198.630515949392986
@@ 2 3 -198.354948658314754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6286 %
Double Excitation Contribution (+/-): 0.1593 % / 2.2121 %
||T1||/||T2|| : 6.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.981027 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.124709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5068 %
Double Excitation Contribution (+/-): 2.4284 % / 75.0648 %
||T1||/||T2|| : 0.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.196559 |
| 1 2 | 3 1 | 17 | | -0.103773 |
| 5 6 | 1 1 | 38 | | 0.399158 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.834179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.094883
Printed all double excitations greater than 0.176060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0760 %
Double Excitation Contribution (+/-): 0.2783 % / 1.6457 %
||T1||/||T2|| : 7.1397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.757536 |
| 5 6 | 2 1 | 39 | | 0.628749 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.028069 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.058117 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.041215 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.046562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027742
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.0894294552 2.4334992654
2 0.6958087800 18.9339200481
3 0.9511641952 25.8824943625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.169495579844721
@@ 3 2 -198.563116255096617
@@ 3 3 -198.307760839849834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4944 %
Double Excitation Contribution : 11.5056 %
||T1||/||T2|| : 2.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.935843 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.303484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.188143
Printed all double excitations greater than 0.067840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.6216 %
Double Excitation Contribution : 89.3784 %
||T1||/||T2|| : 0.3447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.106727 |
| 5 7 | 1 1 | 41 | | 0.291942 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.906338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.065182
Printed all double excitations greater than 0.189080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7350 %
Double Excitation Contribution : 5.2650 %
||T1||/||T2|| : 4.2419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.739699 |
| 5 7 | 2 1 | 42 | | 0.629820 |
+-----------------------------------------------------------------------------+
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.092901 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | -0.050233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045891
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.0559786073 1.5232553917
2 0.6284090857 17.0998810710
3 0.9039763767 24.5984485042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.202946427720320
@@ 3 2 -198.630515949392986
@@ 3 3 -198.354948658314754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6286 %
Double Excitation Contribution (+/-): 0.1593 % / 2.2121 %
||T1||/||T2|| : 6.4163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.981027 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.124709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.5068 %
Double Excitation Contribution (+/-): 2.4284 % / 75.0648 %
||T1||/||T2|| : 0.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.196559 |
| 1 3 | 3 1 | 20 | | -0.103773 |
| 5 7 | 1 1 | 41 | | 0.399158 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.834179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.094883
Printed all double excitations greater than 0.176060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0760 %
Double Excitation Contribution (+/-): 0.2783 % / 1.6457 %
||T1||/||T2|| : 7.1397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.757536 |
| 5 7 | 2 1 | 42 | | 0.628749 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.028069 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.058117 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.041215 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.046562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027742
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.3140303296 8.5451999525
2 0.8053603843 21.9149708443
3 1.0583240952 28.7984635726
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.944894705449258
@@ 4 2 -198.453564650766396
@@ 4 3 -198.200600939874761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0476 %
Double Excitation Contribution : 99.9524 %
||T1||/||T2|| : 0.0218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.009278 |
| 3 2 | 1 1 | 7 | | -0.009278 |
| 6 7 | 1 1 | 31 | | 0.011147 |
| 7 6 | 1 1 | 24 | | 0.011147 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.805903 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.575642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.004364
Printed all double excitations greater than 0.199952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3856 %
Double Excitation Contribution : 99.6144 %
||T1||/||T2|| : 0.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.036284 |
| 3 2 | 1 1 | 7 | | -0.036284 |
| 6 7 | 1 1 | 31 | | -0.023419 |
| 7 6 | 1 1 | 24 | | -0.023419 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.552753 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.784085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.012420
Printed all double excitations greater than 0.199614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9322 %
Double Excitation Contribution : 6.0678 %
||T1||/||T2|| : 3.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.649402 |
| 3 2 | 1 1 | 7 | | 0.649408 |
| 6 7 | 1 1 | 31 | | -0.217016 |
| 7 6 | 1 1 | 24 | | 0.217018 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | 416 | 0.061384 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | 2168 | -0.061383 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | 0.120771 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.120770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049266
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.3089598538 8.4072252867
2 0.7229869807 19.6734765094
3 1.0249110949 27.8892495839
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.949965181271381
@@ 4 2 -198.535938054398230
@@ 4 3 -198.234013940171167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1830 %
Double Excitation Contribution (+/-): 0.0672 % / 99.7498 %
||T1||/||T2|| : 0.0428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.016818 |
| 3 2 | 1 1 | 7 | | -0.016818 |
| 6 7 | 1 1 | 31 | | -0.022772 |
| 7 6 | 1 1 | 24 | | 0.022772 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.825474 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.544804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.008557
Printed all double excitations greater than 0.199817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0312 %
Double Excitation Contribution (+/-): 0.0944 % / 98.8744 %
||T1||/||T2|| : 0.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.059673 |
| 3 2 | 1 1 | 7 | | -0.059673 |
| 6 7 | 1 1 | 31 | | 0.036916 |
| 7 6 | 1 1 | 24 | | -0.036916 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.519981 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.802462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.020310
Printed all double excitations greater than 0.198966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2542 %
Double Excitation Contribution (+/-): 0.2795 % / 1.4663 %
||T1||/||T2|| : 7.5021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.638539 |
| 3 2 | 1 1 | 7 | | 0.638539 |
| 6 7 | 1 1 | 31 | | 0.286712 |
| 7 6 | 1 1 | 24 | | 0.286712 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | -0.027872 |
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.036605 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | -0.027872 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.036605 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.055925 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.055924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026425
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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 0.4825516448 13.1308982074
2 0.7910309567 21.5250472858
3 0.8249404949 22.4477727570
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.776373390268958
@@ 5 2 -198.467894078314771
@@ 5 3 -198.433984540157326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5674 %
Double Excitation Contribution : 6.4326 %
||T1||/||T2|| : 3.8139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.916244 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.079106 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | 968 | 0.052426 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.110234 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.099186 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.099186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050725
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4597 %
Double Excitation Contribution : 99.5403 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.041847 |
| 3 7 | 1 1 | 63 | | 0.041847 |
| 6 2 | 1 1 | 29 | | -0.022005 |
| 7 3 | 1 1 | 36 | | 0.022005 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.677572 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.677572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.013561
Printed all double excitations greater than 0.199540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.7119 %
Double Excitation Contribution : 91.2881 %
||T1||/||T2|| : 0.3089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.276513 |
| 5 1 | 1 2 | 15 | | 0.089464 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.634048 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.634048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.059032
Printed all double excitations greater than 0.191090
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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 0.1061289265 2.8879149945
2 0.3268217557 8.8932723617
3 0.3281058624 8.9282146829
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.152796108564758
@@ 5 2 -198.932103279382801
@@ 5 3 -198.930819172670368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5121 %
Double Excitation Contribution (+/-): 0.1033 % / 0.3845 %
||T1||/||T2|| : 14.2822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988834 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003512 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009030 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.008974 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.011599 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006267 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003430 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.004964 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008255 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003341 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003527 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.010957 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011075 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.008813 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.003891 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003533 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005264 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005264 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007268 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004579 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003325 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003325 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.010908 |
| 5 1 1 1 | 10 6 1 2 | 10 19 | (-) 1252 | 0.002898 |
| 5 1 1 1 | 3 6 2 2 | 17 19 | (-) 1259 | 0.002898 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011557 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004228 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003052 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003052 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003152 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008255 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004501 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003557 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003362 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (+) 1007 | 0.002872 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004092 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004282 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005336 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003086 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003622 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003135 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (+) 1014 | 0.002872 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004092 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003637 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004282 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005336 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003086 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003622 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003135 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004120 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007300 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004725 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004120 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007300 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006020 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004506 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006058 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003271 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003421 |
| 2 2 6 2 | 1 3 1 1 | 56 29 | (+) 1988 | 0.002836 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006020 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004506 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006058 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003271 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003421 |
| 1 3 5 3 | 7 3 1 1 | 49 36 | (+) 2464 | 0.002836 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.005029 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003356 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003383 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | -0.002873 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003166 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003191 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003105 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005560 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007511 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004076 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005344 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003256 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.004085 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003687 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | -0.002838 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.004918 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007489 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005560 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007511 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004076 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005344 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003256 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.004085 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003687 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003105 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | -0.002838 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.004918 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007489 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003247 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003247 |
| 2 2 5 1 | 7 2 1 1 | 38 2 | (-) 4784 | 0.002894 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007330 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003181 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003186 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003186 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004422 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.003948 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.008209 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003266 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004067 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003374 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003664 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.004810 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003379 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.003969 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003469 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003247 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003247 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003186 |
| 4 3 6 1 | 3 2 1 1 | 41 2 | (-) 7703 | 0.002894 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007330 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003181 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003186 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004422 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.003948 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.008209 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003266 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004067 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003374 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003664 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.004810 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003379 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.003969 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199512
Printed all double excitations greater than 0.002794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2124 %
Double Excitation Contribution (+/-): 0.0651 % / 99.7225 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.025492 |
| 3 7 | 1 1 | 63 | | 0.025492 |
| 6 2 | 1 1 | 29 | | 0.017177 |
| 7 3 | 1 1 | 36 | | -0.017177 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.700052 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.700052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.009218
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3207 %
Double Excitation Contribution (+/-): 0.0646 % / 99.6147 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.025641 |
| 3 7 | 1 1 | 63 | | 0.025641 |
| 5 1 | 1 1 | 1 | | 0.014049 |
| 5 1 | 1 2 | 15 | | 0.029260 |
| 6 2 | 1 1 | 29 | | -0.017137 |
| 7 3 | 1 1 | 36 | | -0.017137 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.699624 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.011326
Printed all double excitations greater than 0.199679
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1434874117 3.9044910888
2 0.6405681390 17.4307457426
3 0.8897237421 24.2106145867
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.115437623362737
@@ 6 2 -198.618356896068519
@@ 6 3 -198.369201292966949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5035 %
Double Excitation Contribution : 17.4965 %
||T1||/||T2|| : 2.1715
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 | 15 | | 0.903876 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.387783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.181663
Printed all double excitations greater than 0.083658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0718 %
Double Excitation Contribution : 82.9282 %
||T1||/||T2|| : 0.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.111786 |
| 5 2 | 1 1 | 15 | | 0.386566 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.871762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.082636
Printed all double excitations greater than 0.182130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6845 %
Double Excitation Contribution : 6.3155 %
||T1||/||T2|| : 3.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.952137 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.148938 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.051763 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.055680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193582
Printed all double excitations greater than 0.050261
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.1271543632 3.4600462322
2 0.5617783479 15.2867664658
3 0.8615834930 23.4448794567
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.131770671810727
@@ 6 2 -198.697146687143146
@@ 6 3 -198.397341542063032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4748 %
Double Excitation Contribution (+/-): 0.1296 % / 3.3957 %
||T1||/||T2|| : 5.2313
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 | 15 | | 0.975708 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.166063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9937 %
Double Excitation Contribution (+/-): 1.7160 % / 64.2903 %
||T1||/||T2|| : 0.7176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.200952 |
| 5 2 | 1 1 | 15 | | 0.524270 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.769072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.116608
Printed all double excitations greater than 0.162489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0475 %
Double Excitation Contribution (+/-): 0.4229 % / 1.5296 %
||T1||/||T2|| : 7.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.952676 |
| 5 2 | 2 1 | 16 | | 0.249093 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.070818 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.046160 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.038241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027947
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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 0.1434874117 3.9044910888
2 0.6405681390 17.4307457426
3 0.8897237421 24.2106145867
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.115437623362737
@@ 7 2 -198.618356896068519
@@ 7 3 -198.369201292966949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5035 %
Double Excitation Contribution : 17.4965 %
||T1||/||T2|| : 2.1715
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 | 18 | | 0.903876 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.387783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.181663
Printed all double excitations greater than 0.083658
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0718 %
Double Excitation Contribution : 82.9282 %
||T1||/||T2|| : 0.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.111786 |
| 5 3 | 1 1 | 18 | | 0.386566 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.871762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.082636
Printed all double excitations greater than 0.182130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6845 %
Double Excitation Contribution : 6.3155 %
||T1||/||T2|| : 3.8515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.952137 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.148938 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.051763 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.055680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193582
Printed all double excitations greater than 0.050261
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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 0.1271543632 3.4600462322
2 0.5617783479 15.2867664658
3 0.8615834930 23.4448794567
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.131770671810727
@@ 7 2 -198.697146687143146
@@ 7 3 -198.397341542063032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4748 %
Double Excitation Contribution (+/-): 0.1296 % / 3.3957 %
||T1||/||T2|| : 5.2313
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 | 18 | | 0.975708 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.166063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9937 %
Double Excitation Contribution (+/-): 1.7160 % / 64.2903 %
||T1||/||T2|| : 0.7176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.200952 |
| 5 3 | 1 1 | 18 | | 0.524270 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.769072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.116608
Printed all double excitations greater than 0.162489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0475 %
Double Excitation Contribution (+/-): 0.4229 % / 1.5296 %
||T1||/||T2|| : 7.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.952676 |
| 5 3 | 2 1 | 19 | | 0.249093 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.070818 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.046160 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.038241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027947
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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 0.3250063543 8.8438727767
2 0.7910309567 21.5250472859
3 0.9974466147 27.1419030621
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.933918680784785
@@ 8 2 -198.467894078312639
@@ 8 3 -198.261478420332480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0535 %
Double Excitation Contribution : 99.9465 %
||T1||/||T2|| : 0.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.012802 |
| 3 6 | 1 1 | 24 | | -0.012802 |
| 6 3 | 1 1 | 14 | | -0.008673 |
| 7 2 | 1 1 | 7 | | 0.008673 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700817 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.004625
Printed all double excitations greater than 0.199947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4597 %
Double Excitation Contribution : 99.5403 %
||T1||/||T2|| : 0.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.041847 |
| 3 6 | 1 1 | 24 | | -0.041847 |
| 6 3 | 1 1 | 14 | | -0.022005 |
| 7 2 | 1 1 | 7 | | -0.022005 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.677572 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.677572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.013561
Printed all double excitations greater than 0.199540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6666 %
Double Excitation Contribution : 5.3334 %
||T1||/||T2|| : 4.2131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.678694 |
| 3 6 | 1 1 | 24 | | 0.678695 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.109697 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.109697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194594
Printed all double excitations greater than 0.046188
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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 0.3268217806 8.8932730411
2 0.7052646694 19.1912278883
3 0.9710613687 26.4239239963
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.932103254417740
@@ 8 2 -198.553660365671362
@@ 8 3 -198.287863666313342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2124 %
Double Excitation Contribution (+/-): 0.0650 % / 99.7226 %
||T1||/||T2|| : 0.0461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.025492 |
| 3 6 | 1 1 | 24 | | -0.025492 |
| 6 3 | 1 1 | 14 | | 0.017176 |
| 7 2 | 1 1 | 7 | | 0.017176 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700052 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.009218
Printed all double excitations greater than 0.199787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0890 %
Double Excitation Contribution (+/-): 0.0971 % / 98.8139 %
||T1||/||T2|| : 0.1049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.062210 |
| 3 6 | 1 1 | 24 | | -0.062210 |
| 6 3 | 1 1 | 14 | | 0.036656 |
| 7 2 | 1 1 | 7 | | -0.036656 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.675178 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.675178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.020871
Printed all double excitations greater than 0.198908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3524 %
Double Excitation Contribution (+/-): 0.3618 % / 1.2859 %
||T1||/||T2|| : 7.7261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.682630 |
| 3 6 | 1 1 | 24 | | 0.682630 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.053796 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.053796 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.032967 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.032967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025672
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2589250350541761
Iter. 1: Coupled cluster CC3 energy : -199.2839507175577012
Iter. 2: Coupled cluster CC3 energy : -199.2814026319751406
Iter. 3: Coupled cluster CC3 energy : -199.2843439682961844
Iter. 4: Coupled cluster CC3 energy : -199.2846531473842333
Iter. 5: Coupled cluster CC3 energy : -199.2845908609668584
Iter. 6: Coupled cluster CC3 energy : -199.2846327839008325
Iter. 7: Coupled cluster CC3 energy : -199.2846171746402604
Iter. 8: Coupled cluster CC3 energy : -199.2846167008421503
Iter. 9: Coupled cluster CC3 energy : -199.2846178332795830
Iter. 10: Coupled cluster CC3 energy : -199.2846169220961485
Iter. 11: Coupled cluster CC3 energy : -199.2846175535587179
Iter. 12: Coupled cluster CC3 energy : -199.2846176076103575
Iter. 13: Coupled cluster CC3 energy : -199.2846176957957312
Iter. 14: Coupled cluster CC3 energy : -199.2846175243209075
Iter. 15: Coupled cluster CC3 energy : -199.2846175759184177
Iter. 16: Coupled cluster CC3 energy : -199.2846176116796073
Iter. 17: Coupled cluster CC3 energy : -199.2846176243171783
Iter. 18: Coupled cluster CC3 energy : -199.2846176243374146
CC3 energy converged to within 0.10D-07 is -199.284617624337
Final 2-norm of the CC vector function: 2.49891824D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2589250351
Total CC3 energy: -199.2846176243
+--------------------------------------------+
! 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: 12175
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= 0.856464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1746829616 4.7533651837
2 0.5564656680 15.1422010920
3 0.6701499436 18.2357075936
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.109934662714323
@@ 1 2 -198.728151956324069
@@ 1 3 -198.614467680737675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0895 %
Double Excitation Contribution : 99.9105 %
||T1||/||T2|| : 0.0299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009652 |
| 3 3 | 1 1 | 34 | | -0.009652 |
| 5 5 | 1 1 | 41 | | -0.017186 |
| 6 6 | 1 1 | 55 | | 0.012256 |
| 7 7 | 1 1 | 62 | | 0.012256 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.568807 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.568807 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.397144 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.397144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.005983
Printed all double excitations greater than 0.199910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0067 %
Double Excitation Contribution : 90.9933 %
||T1||/||T2|| : 0.3146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.103640 |
| 1 1 | 3 2 | 16 | | -0.076177 |
| 5 5 | 1 1 | 41 | | -0.262894 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.217967 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.217967 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.710292 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.345839 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.345839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.060022
Printed all double excitations greater than 0.190781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9413 %
Double Excitation Contribution : 97.0587 %
||T1||/||T2|| : 0.1741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.042223 |
| 1 1 | 2 2 | 15 | | -0.102642 |
| 1 1 | 3 2 | 16 | | -0.067098 |
| 5 5 | 1 1 | 41 | | -0.102117 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.291548 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.291548 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.632549 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.390845 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.390845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.034300
Printed all double excitations greater than 0.197037
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= 0.670150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179963 4.897051
2 0.564699 15.366253
3 0.678943 18.474976
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= 0.678943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179725 4.890563
2 0.564342 15.356533
3 0.678546 18.464188
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= 0.678546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179735 4.890852
2 0.564357 15.356924
3 0.678563 18.464633
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.606054810594458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0909 %
Double Excitation Contribution : 99.9091 %
||T1||/||T2|| : 0.0302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.009832 |
| 3 3 | 1 1 | 34 | | -0.009832 |
| 5 5 | 1 1 | 41 | | -0.017175 |
| 6 6 | 1 1 | 55 | | 0.012414 |
| 7 7 | 1 1 | 62 | | 0.012414 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.567666 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.567665 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.398639 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.398639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.006031
Printed all double excitations greater than 0.199909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5052 %
Double Excitation Contribution : 90.4948 %
||T1||/||T2|| : 0.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 15 | | -0.107753 |
| 1 1 | 3 2 | 16 | | -0.078629 |
| 5 5 | 1 1 | 41 | | -0.269628 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.207490 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.207485 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.727943 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.329457 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.329460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.061661
Printed all double excitations greater than 0.190257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6426 %
Double Excitation Contribution : 97.3574 %
||T1||/||T2|| : 0.1648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.041792 |
| 1 1 | 2 2 | 15 | | -0.099711 |
| 1 1 | 3 2 | 16 | | -0.064543 |
| 5 5 | 1 1 | 41 | | -0.091601 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.300541 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.300507 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.608462 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.403093 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.403113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.032512
Printed all double excitations greater than 0.197340
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= 0.564357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177033 4.817303
2 0.182770 4.973414
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= 0.182770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186519 5.075451
2 0.191921 5.222439
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= 0.191921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186308 5.069709
2 0.191718 5.216908
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= 0.191718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186313 5.069834
2 0.191722 5.217029
Converged root to diff. -0.000004 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.092895321884697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009761 |
| 3 3 | 1 1 | 34 | | -0.009761 |
| 6 6 | 1 1 | 55 | | -0.012589 |
| 7 7 | 1 1 | 62 | | 0.012589 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578919 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578919 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.382583 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.382583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004934
Printed all double excitations greater than 0.199939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0946 %
Double Excitation Contribution : 99.9054 %
||T1||/||T2|| : 0.0308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.010230 |
| 3 3 | 1 1 | 34 | | -0.010230 |
| 5 5 | 1 1 | 41 | | -0.017240 |
| 6 6 | 1 1 | 55 | | 0.012776 |
| 7 7 | 1 1 | 62 | | 0.012776 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | 0.565388 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.565388 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | -0.401577 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.401577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.006151
Printed all double excitations greater than 0.199905
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186437 5.073212
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186434 5.073136
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.098183310748340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0609 %
Double Excitation Contribution : 99.9391 %
||T1||/||T2|| : 0.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009767 |
| 3 3 | 1 1 | 34 | | -0.009767 |
| 6 6 | 1 1 | 55 | | -0.012597 |
| 7 7 | 1 1 | 62 | | 0.012597 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.578912 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.578912 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.382591 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.382591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004937
Printed all double excitations greater than 0.199939
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
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= 1.021370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8239441965 22.4206620990
2 0.9704704740 26.4078449332
3 0.9985484507 27.1718855445
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.460673427821206
@@ 1 2 -198.314147150309907
@@ 1 3 -198.286069173630295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3809 %
Double Excitation Contribution (+/-): 0.2203 % / 3.3988 %
||T1||/||T2|| : 5.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.961992 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196348
Printed all double excitations greater than 0.038048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2055 %
Double Excitation Contribution (+/-): 0.4822 % / 2.3124 %
||T1||/||T2|| : 5.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.261453 |
| 2 2 | 1 1 | 27 | | 0.579231 |
| 3 3 | 1 1 | 34 | | 0.579231 |
| 6 6 | 1 1 | 55 | | 0.321686 |
| 7 7 | 1 1 | 62 | | 0.321686 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063997 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063997 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057301 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197186
Printed all double excitations greater than 0.033434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1388 %
Double Excitation Contribution (+/-): 29.2599 % / 58.6013 %
||T1||/||T2|| : 0.3717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.335236 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.375919 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.331172 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.375919 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.331172 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.379443 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.379443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.069681
Printed all double excitations greater than 0.187469
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= 0.998548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824046 22.423440
2 0.970508 26.408867
3 0.999286 27.191949
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= 0.999286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824045 22.423416
2 0.970509 26.408894
3 0.999264 27.191359
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.285353522294287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3877 %
Double Excitation Contribution (+/-): 0.2198 % / 3.3924 %
||T1||/||T2|| : 5.1656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962003 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038012
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2182 %
Double Excitation Contribution (+/-): 0.4810 % / 2.3008 %
||T1||/||T2|| : 5.9117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.260967 |
| 2 2 | 1 1 | 27 | | 0.579360 |
| 3 3 | 1 1 | 34 | | 0.579360 |
| 6 6 | 1 1 | 55 | | 0.321739 |
| 7 7 | 1 1 | 62 | | 0.321739 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063797 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063797 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057174 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197199
Printed all double excitations greater than 0.033357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.7868 %
Double Excitation Contribution (+/-): 28.9662 % / 58.2470 %
||T1||/||T2|| : 0.3829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.344711 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 38 15 | (+) 3064 | -0.373994 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.329816 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (+) 4669 | -0.373993 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.329815 |
| 1 5 6 2 | 1 1 1 1 | 39 15 | (-) 9190 | 0.378676 |
| 1 5 7 3 | 1 1 1 1 | 42 18 | (-) 10798 | 0.378675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.071517
Printed all double excitations greater than 0.186776
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= 0.970509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824179 22.427057
2 0.970555 26.410135
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.314063000955770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3975 %
Double Excitation Contribution (+/-): 0.2195 % / 3.3830 %
||T1||/||T2|| : 5.1729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962026 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.131636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196364
Printed all double excitations greater than 0.037960
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2372 %
Double Excitation Contribution (+/-): 0.4786 % / 2.2842 %
||T1||/||T2|| : 5.9325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.260539 |
| 2 2 | 1 1 | 27 | | 0.579461 |
| 3 3 | 1 1 | 34 | | 0.579461 |
| 6 6 | 1 1 | 55 | | 0.321854 |
| 7 7 | 1 1 | 62 | | 0.321854 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.063466 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.063466 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.057055 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.057055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033244
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824817 22.444418
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.824817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.824817 22.444401
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.459801039536757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.4444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4426 %
Double Excitation Contribution (+/-): 0.2168 % / 3.3406 %
||T1||/||T2|| : 5.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.962106 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.130737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196410
Printed all double excitations greater than 0.037722
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.951164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0798217499 2.1720603051
2 0.5557336065 15.1222806849
3 0.9461809299 25.7468928156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.204795874427560
@@ 2 2 -198.728884017837487
@@ 2 3 -198.338436694439395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0370 %
Double Excitation Contribution : 17.9630 %
||T1||/||T2|| : 2.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.901039 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.392698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181149
Printed all double excitations greater than 0.084766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0386 %
Double Excitation Contribution : 85.9614 %
||T1||/||T2|| : 0.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.084708 |
| 5 6 | 1 1 | 38 | | 0.357433 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.074936
Printed all double excitations greater than 0.185431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5037 %
Double Excitation Contribution : 11.4963 %
||T1||/||T2|| : 2.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.777167 |
| 5 6 | 2 1 | 39 | | 0.526700 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.131050 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.095966 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.104053 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.164291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.188153
Printed all double excitations greater than 0.067812
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= 0.946181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079848 2.172767
2 0.555920 15.127357
3 0.946192 25.747191
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.338425739055111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0465 %
Double Excitation Contribution : 17.9535 %
||T1||/||T2|| : 2.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.901092 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.392579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181159
Printed all double excitations greater than 0.084743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0353 %
Double Excitation Contribution : 85.9647 %
||T1||/||T2|| : 0.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.084738 |
| 5 6 | 1 1 | 38 | | 0.357375 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.074928
Printed all double excitations greater than 0.185434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5087 %
Double Excitation Contribution : 11.4913 %
||T1||/||T2|| : 2.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.777209 |
| 5 6 | 2 1 | 39 | | 0.526686 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.131027 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.095953 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | 0.104042 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.164231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067798
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= 0.555920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081764 2.224924
2 0.568861 15.479491
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= 0.568861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081705 2.223297
2 0.568478 15.469086
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= 0.568478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081706 2.223342
2 0.568490 15.469401
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.716127564552806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6809 %
Double Excitation Contribution : 17.3191 %
||T1||/||T2|| : 2.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.904598 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.384747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.181858
Printed all double excitations greater than 0.083232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8168 %
Double Excitation Contribution : 86.1832 %
||T1||/||T2|| : 0.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.086760 |
| 5 6 | 1 1 | 38 | | 0.353381 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.893301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.074342
Printed all double excitations greater than 0.185670
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083747 2.278864
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083739 2.278660
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.200878409898905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3003 %
Double Excitation Contribution : 16.6997 %
||T1||/||T2|| : 2.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.908007 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.376943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.182538
Printed all double excitations greater than 0.081731
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.903976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0528933359 1.4393008862
2 0.4829398589 13.1414620502
3 0.8963174234 24.3900377818
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.231724288406696
@@ 2 2 -198.801677765461079
@@ 2 3 -198.388300200953665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2946 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5458 %
||T1||/||T2|| : 5.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.974347 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.166841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3618 %
Double Excitation Contribution (+/-): 2.2895 % / 70.3487 %
||T1||/||T2|| : 0.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.149913 |
| 5 6 | 1 1 | 38 | | 0.484930 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.104617
Printed all double excitations greater than 0.170456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1079 %
Double Excitation Contribution (+/-): 0.3482 % / 3.5440 %
||T1||/||T2|| : 4.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.757496 |
| 5 6 | 2 1 | 39 | | 0.612981 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.046637 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.110286 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.067053 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039457
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= 0.896317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052916 1.439920
2 0.483238 13.149573
3 0.896336 24.390538
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.388281825798231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2978 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5426 %
||T1||/||T2|| : 5.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.974364 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.166748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3594 %
Double Excitation Contribution (+/-): 2.2902 % / 70.3504 %
||T1||/||T2|| : 0.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.150014 |
| 5 6 | 1 1 | 38 | | 0.484858 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104612
Printed all double excitations greater than 0.170459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1101 %
Double Excitation Contribution (+/-): 0.3479 % / 3.5420 %
||T1||/||T2|| : 4.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.757527 |
| 5 6 | 2 1 | 39 | | 0.612963 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.046616 |
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.110256 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.067033 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.061919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039446
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= 0.483238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054369 1.479454
2 0.497367 13.534048
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= 0.497367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054324 1.478241
2 0.496938 13.522374
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= 0.496938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054325 1.478260
2 0.496951 13.522715
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.787666982117884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4450 %
Double Excitation Contribution (+/-): 0.1592 % / 3.3957 %
||T1||/||T2|| : 5.2086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.975138 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.162673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1867 %
Double Excitation Contribution (+/-): 2.3134 % / 70.4999 %
||T1||/||T2|| : 0.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | -0.154654 |
| 5 6 | 1 1 | 38 | | 0.480695 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.813355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.104282
Printed all double excitations greater than 0.170661
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055680 1.515132
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055680 1.515120
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.228937987307461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5671 %
Double Excitation Contribution (+/-): 0.1589 % / 3.2740 %
||T1||/||T2|| : 5.3038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.975781 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.159217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037056
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
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= 0.951164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0798217499 2.1720603051
2 0.5557336065 15.1222806849
3 0.9461809299 25.7468928156
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.204795874427560
@@ 3 2 -198.728884017837487
@@ 3 3 -198.338436694439395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0370 %
Double Excitation Contribution : 17.9630 %
||T1||/||T2|| : 2.1371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.901039 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.392698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181149
Printed all double excitations greater than 0.084766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0386 %
Double Excitation Contribution : 85.9614 %
||T1||/||T2|| : 0.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.084708 |
| 5 7 | 1 1 | 41 | | 0.357433 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.074936
Printed all double excitations greater than 0.185431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5037 %
Double Excitation Contribution : 11.4963 %
||T1||/||T2|| : 2.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.777167 |
| 5 7 | 2 1 | 42 | | 0.526700 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.131050 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.095966 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.104053 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.164291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.188153
Printed all double excitations greater than 0.067812
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= 0.946181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.079848 2.172767
2 0.555920 15.127357
3 0.946192 25.747191
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.338425739055111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0465 %
Double Excitation Contribution : 17.9535 %
||T1||/||T2|| : 2.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.901092 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.392579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.181159
Printed all double excitations greater than 0.084743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.0353 %
Double Excitation Contribution : 85.9647 %
||T1||/||T2|| : 0.4041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.084738 |
| 5 7 | 1 1 | 41 | | 0.357375 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.074928
Printed all double excitations greater than 0.185434
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5087 %
Double Excitation Contribution : 11.4913 %
||T1||/||T2|| : 2.7753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.777209 |
| 5 7 | 2 1 | 42 | | 0.526686 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.131027 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.095953 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | 0.104042 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.164231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.188158
Printed all double excitations greater than 0.067798
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= 0.555920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081764 2.224924
2 0.568861 15.479491
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= 0.568861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081705 2.223297
2 0.568478 15.469086
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= 0.568478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.081706 2.223342
2 0.568490 15.469401
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.716127564552806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6809 %
Double Excitation Contribution : 17.3191 %
||T1||/||T2|| : 2.1849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.904598 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.384747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.181858
Printed all double excitations greater than 0.083232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8168 %
Double Excitation Contribution : 86.1832 %
||T1||/||T2|| : 0.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.086760 |
| 5 7 | 1 1 | 41 | | 0.353381 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.893301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.074342
Printed all double excitations greater than 0.185670
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.081706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083747 2.278864
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083739 2.278660
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.200878409898905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3003 %
Double Excitation Contribution : 16.6997 %
||T1||/||T2|| : 2.2334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.908007 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.376943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.182538
Printed all double excitations greater than 0.081731
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
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= 0.903976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0528933359 1.4393008862
2 0.4829398589 13.1414620502
3 0.8963174234 24.3900377818
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.231724288406724
@@ 3 2 -198.801677765461079
@@ 3 3 -198.388300200953665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2946 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5458 %
||T1||/||T2|| : 5.0978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.974347 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.166841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3618 %
Double Excitation Contribution (+/-): 2.2895 % / 70.3487 %
||T1||/||T2|| : 0.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.149913 |
| 5 7 | 1 1 | 41 | | 0.484930 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.104617
Printed all double excitations greater than 0.170456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1079 %
Double Excitation Contribution (+/-): 0.3482 % / 3.5440 %
||T1||/||T2|| : 4.9692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.757496 |
| 5 7 | 2 1 | 42 | | 0.612981 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.046637 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.110286 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.067053 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196069
Printed all double excitations greater than 0.039457
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= 0.896317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.052916 1.439920
2 0.483238 13.149573
3 0.896336 24.390538
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.388281825798231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2978 %
Double Excitation Contribution (+/-): 0.1596 % / 3.5426 %
||T1||/||T2|| : 5.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.974364 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.166748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196263
Printed all double excitations greater than 0.038482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3594 %
Double Excitation Contribution (+/-): 2.2902 % / 70.3504 %
||T1||/||T2|| : 0.6137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.150014 |
| 5 7 | 1 1 | 41 | | 0.484858 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.104612
Printed all double excitations greater than 0.170459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1101 %
Double Excitation Contribution (+/-): 0.3479 % / 3.5420 %
||T1||/||T2|| : 4.9707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.757527 |
| 5 7 | 2 1 | 42 | | 0.612963 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.046616 |
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.110256 |
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.067033 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.061919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196072
Printed all double excitations greater than 0.039446
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= 0.483238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054369 1.479454
2 0.497367 13.534048
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= 0.497367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054324 1.478241
2 0.496938 13.522374
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= 0.496938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.054325 1.478260
2 0.496951 13.522715
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.787666982117884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4450 %
Double Excitation Contribution (+/-): 0.1592 % / 3.3957 %
||T1||/||T2|| : 5.2086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.975138 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.162673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.1867 %
Double Excitation Contribution (+/-): 2.3134 % / 70.4999 %
||T1||/||T2|| : 0.6110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | -0.154654 |
| 5 7 | 1 1 | 41 | | 0.480695 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.813355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.104282
Printed all double excitations greater than 0.170661
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.054325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055680 1.515132
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.055680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055680 1.515120
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.228937987307461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5671 %
Double Excitation Contribution (+/-): 0.1589 % / 3.2740 %
||T1||/||T2|| : 5.3038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.975781 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.159217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196537
Printed all double excitations greater than 0.037056
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
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= 1.058324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1619656670 4.4073099942
2 0.5372332043 14.6188591321
3 1.0068442557 27.3976258804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.122651957313764
@@ 4 2 -198.747384420052953
@@ 4 3 -198.277773368676378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006369 |
| 3 2 | 1 1 | 7 | | -0.006369 |
| 6 7 | 1 1 | 31 | | 0.008412 |
| 6 7 | 5 1 | 35 | | -0.003359 |
| 7 6 | 1 1 | 24 | | 0.008412 |
| 7 6 | 5 1 | 28 | | -0.003359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.837837 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.528300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.003310
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0594 %
Double Excitation Contribution : 99.9406 %
||T1||/||T2|| : 0.0244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.013952 |
| 3 2 | 1 1 | 7 | | -0.013952 |
| 6 7 | 1 1 | 31 | | -0.007890 |
| 7 6 | 1 1 | 24 | | -0.007890 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.522691 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.831057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.004876
Printed all double excitations greater than 0.199941
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2134 %
Double Excitation Contribution : 99.7866 %
||T1||/||T2|| : 0.0462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029781 |
| 3 2 | 1 1 | 7 | | -0.029781 |
| 6 7 | 1 1 | 31 | | 0.012623 |
| 7 6 | 1 1 | 24 | | -0.012623 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.474441 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.474441 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500548 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.009238
Printed all double excitations greater than 0.199787
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= 1.006844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163724 4.455159
2 0.542019 14.749086
3 1.008518 27.443177
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= 1.008518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163668 4.453625
2 0.541867 14.744947
3 1.008465 27.441719
Converged root to diff. 0.000054 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.276152985912944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006407 |
| 3 2 | 1 1 | 7 | | -0.006407 |
| 6 7 | 1 1 | 31 | | 0.008458 |
| 6 7 | 5 1 | 35 | | -0.003357 |
| 7 6 | 1 1 | 24 | | 0.008458 |
| 7 6 | 5 1 | 28 | | -0.003357 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.836814 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.529871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.003325
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0616 %
Double Excitation Contribution : 99.9384 %
||T1||/||T2|| : 0.0248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.014218 |
| 3 2 | 1 1 | 7 | | -0.014218 |
| 6 7 | 1 1 | 31 | | -0.008088 |
| 7 6 | 1 1 | 24 | | -0.008088 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.523958 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.829791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.004965
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2314 %
Double Excitation Contribution : 99.7686 %
||T1||/||T2|| : 0.0482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.031053 |
| 3 2 | 1 1 | 7 | | -0.031053 |
| 6 7 | 1 1 | 31 | | 0.013118 |
| 7 6 | 1 1 | 24 | | -0.013118 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | 956 | 0.474724 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | 2175 | -0.474724 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | 6389 | 0.500133 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | 7661 | -0.500133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.009621
Printed all double excitations greater than 0.199768
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= 0.541867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177636 4.833719
2 0.577401 15.711871
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= 0.577401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176680 4.807701
2 0.575101 15.649290
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= 0.575101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176742 4.809399
2 0.575251 15.653388
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= 0.575251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.176738 4.809288
2 0.575242 15.653118
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.709376098078764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006746 |
| 3 2 | 1 1 | 7 | | -0.006746 |
| 6 7 | 1 1 | 31 | | 0.008772 |
| 7 6 | 1 1 | 24 | | 0.008772 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.830054 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.540056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.003443
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution : 99.9208 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.016188 |
| 3 2 | 1 1 | 7 | | -0.016188 |
| 6 7 | 1 1 | 31 | | -0.009556 |
| 7 6 | 1 1 | 24 | | -0.009556 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.531924 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.821254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.005629
Printed all double excitations greater than 0.199921
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186657 5.079196
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186429 5.073002
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186435 5.073145
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.098182976521400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.006966 |
| 3 2 | 1 1 | 7 | | -0.006966 |
| 6 7 | 1 1 | 31 | | 0.008983 |
| 7 6 | 1 1 | 24 | | 0.008983 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.826031 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | -0.545982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003521
Printed all double excitations greater than 0.199969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
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= 1.024911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1532802128 4.1709667618
2 0.4550665277 12.3829901260
3 0.9964000485 27.1134245469
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.131337411555620
@@ 4 2 -198.829551096651329
@@ 4 3 -198.288217575823182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1048 %
Double Excitation Contribution (+/-): 0.0686 % / 99.8266 %
||T1||/||T2|| : 0.0324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011267 |
| 3 2 | 1 1 | 7 | | -0.011267 |
| 6 7 | 1 1 | 31 | | -0.017118 |
| 6 7 | 5 1 | 35 | | 0.006975 |
| 7 6 | 1 1 | 24 | | 0.017118 |
| 7 6 | 5 1 | 28 | | -0.006975 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.875295 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.461482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.006475
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1875 %
Double Excitation Contribution (+/-): 0.0846 % / 99.7279 %
||T1||/||T2|| : 0.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.025574 |
| 3 2 | 1 1 | 7 | | -0.025574 |
| 6 7 | 1 1 | 31 | | 0.011669 |
| 7 6 | 1 1 | 24 | | -0.011669 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.455522 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.869398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.008661
Printed all double excitations greater than 0.199812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1504 %
Double Excitation Contribution (+/-): 33.3291 % / 66.5204 %
||T1||/||T2|| : 0.0388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.025745 |
| 3 2 | 1 1 | 7 | | -0.025717 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.401402 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.356525 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.401399 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.356685 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396476 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.396301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.007758
Printed all double excitations greater than 0.199849
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.996400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154349 4.200054
2 0.457718 12.455139
3 0.997350 27.139262
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.997350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154314 4.199097
2 0.457631 12.452763
3 0.997318 27.138410
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.287299373895195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1054 %
Double Excitation Contribution (+/-): 0.0686 % / 99.8260 %
||T1||/||T2|| : 0.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.011314 |
| 3 2 | 1 1 | 7 | | -0.011315 |
| 6 7 | 1 1 | 31 | | -0.017174 |
| 6 7 | 5 1 | 35 | | 0.006970 |
| 7 6 | 1 1 | 24 | | 0.017174 |
| 7 6 | 5 1 | 28 | | -0.006970 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.874394 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.463148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.006493
Printed all double excitations greater than 0.199895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1913 %
Double Excitation Contribution (+/-): 0.0846 % / 99.7241 %
||T1||/||T2|| : 0.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.025829 |
| 3 2 | 1 1 | 7 | | -0.025829 |
| 6 7 | 1 1 | 31 | | 0.011882 |
| 7 6 | 1 1 | 24 | | -0.011882 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.457018 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.868355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.008747
Printed all double excitations greater than 0.199809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1562 %
Double Excitation Contribution (+/-): 33.2620 % / 66.5818 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.026295 |
| 3 2 | 1 1 | 7 | | -0.026279 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 38 18 | (+) 956 | -0.400983 |
| 8 1 6 2 | 1 4 1 1 | 38 18 | (-) 956 | -0.356996 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (+) 2175 | -0.400973 |
| 4 5 2 6 | 1 4 1 1 | 15 41 | (-) 2175 | 0.357251 |
| 4 5 6 2 | 1 4 1 1 | 39 18 | (-) 6389 | -0.396669 |
| 8 1 2 6 | 1 4 1 1 | 15 42 | (-) 7661 | 0.396391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.007905
Printed all double excitations greater than 0.199844
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= 0.457631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171517 4.667227
2 0.498227 13.557440
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= 0.498227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170388 4.636502
2 0.495684 13.488254
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= 0.495684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170460 4.638440
2 0.495845 13.492637
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= 0.495845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170455 4.638317
2 0.495835 13.492359
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.788782549689756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1144 %
Double Excitation Contribution (+/-): 0.0673 % / 99.8183 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.012075 |
| 3 2 | 1 1 | 7 | | -0.012075 |
| 6 7 | 1 1 | 31 | | -0.017942 |
| 6 7 | 5 1 | 35 | | 0.006919 |
| 7 6 | 1 1 | 24 | | 0.017942 |
| 7 6 | 5 1 | 28 | | -0.006919 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.862213 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.484904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.006765
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2515 %
Double Excitation Contribution (+/-): 0.0848 % / 99.6637 %
||T1||/||T2|| : 0.0502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.029606 |
| 3 2 | 1 1 | 7 | | -0.029606 |
| 6 7 | 1 1 | 31 | | 0.014963 |
| 7 6 | 1 1 | 24 | | -0.014963 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.476171 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.854000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.010030
Printed all double excitations greater than 0.199748
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.170455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178929 4.868900
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178723 4.863296
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.178723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178728 4.863432
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.105889792375905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1188 %
Double Excitation Contribution (+/-): 0.0668 % / 99.8144 %
||T1||/||T2|| : 0.0345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.012428 |
| 3 2 | 1 1 | 7 | | -0.012428 |
| 6 7 | 1 1 | 31 | | -0.018300 |
| 6 7 | 5 1 | 35 | | 0.006900 |
| 7 6 | 1 1 | 24 | | 0.018300 |
| 7 6 | 5 1 | 28 | | -0.006900 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.857115 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | -0.493635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.006894
Printed all double excitations greater than 0.199881
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
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= 0.824940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4524945318 12.3130025589
2 0.5383205211 14.6484465289
3 0.6147847688 16.7291445493
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.832123092494697
@@ 5 2 -198.746297103196412
@@ 5 3 -198.669832855571514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4160 %
Double Excitation Contribution : 11.5840 %
||T1||/||T2|| : 2.7627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.906005 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.103210 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.193546 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.193546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.188060
Printed all double excitations greater than 0.068071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0680 %
Double Excitation Contribution : 99.9320 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.014122 |
| 3 7 | 1 1 | 63 | | 0.014122 |
| 6 2 | 1 1 | 29 | | -0.009937 |
| 7 3 | 1 1 | 36 | | 0.009937 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.692580 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.692580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005215
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3268 %
Double Excitation Contribution : 91.6732 %
||T1||/||T2|| : 0.3014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.136827 |
| 5 1 | 1 2 | 15 | | 0.248055 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.649501 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.649501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.057713
Printed all double excitations greater than 0.191492
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= 0.614785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456961 12.434542
2 0.554063 15.076828
3 0.627988 17.088430
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= 0.627988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456705 12.427574
2 0.553144 15.051812
3 0.627216 17.067405
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= 0.627216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456719 12.427954
2 0.553198 15.053276
3 0.627261 17.068646
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.657356421782907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0369 %
Double Excitation Contribution : 10.9631 %
||T1||/||T2|| : 2.8498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.907921 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.066967 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105298 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.184210 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.184210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.188719
Printed all double excitations greater than 0.066221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0764 %
Double Excitation Contribution : 99.9236 %
||T1||/||T2|| : 0.0276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.015153 |
| 3 7 | 1 1 | 63 | | 0.015153 |
| 6 2 | 1 1 | 29 | | -0.010472 |
| 7 3 | 1 1 | 36 | | 0.010472 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691668 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.005528
Printed all double excitations greater than 0.199924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.6040 %
Double Excitation Contribution : 92.3960 %
||T1||/||T2|| : 0.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.140341 |
| 5 1 | 1 2 | 15 | | 0.231600 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.651503 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.651503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.055151
Printed all double excitations greater than 0.192246
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= 0.553198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458114 12.465903
2 0.558241 15.190523
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= 0.558241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458020 12.463367
2 0.557906 15.181397
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= 0.557906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.458028 12.463572
2 0.557929 15.182009
Converged root to diff. -0.000022 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.726689046601876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2218 %
Double Excitation Contribution : 10.7782 %
||T1||/||T2|| : 2.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.908464 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.067456 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.105921 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.181337 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.181337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.188915
Printed all double excitations greater than 0.065660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution : 99.9208 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.015482 |
| 3 7 | 1 1 | 63 | | 0.015482 |
| 6 2 | 1 1 | 29 | | -0.010647 |
| 7 3 | 1 1 | 36 | | 0.010647 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.691372 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.691372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.005628
Printed all double excitations greater than 0.199921
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459779 12.511213
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.459751 12.510469
Converged root to diff. 0.000027 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.824866320831831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4490 %
Double Excitation Contribution : 10.5510 %
||T1||/||T2|| : 2.9117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.909080 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | 967 | 0.068110 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.106691 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.177717 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.177717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.189155
Printed all double excitations greater than 0.064965
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
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= 0.328106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1179758853 3.2102871412
2 0.1994065356 5.4261278539
3 0.2009768303 5.4688577465
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.166641739080944
@@ 5 2 -199.085211088748849
@@ 5 3 -199.083640794040576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4466 %
Double Excitation Contribution (+/-): 0.1082 % / 0.4453 %
||T1||/||T2|| : 13.4050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988784 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009708 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009650 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012230 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006503 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003577 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005065 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003410 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003411 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011794 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011340 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003067 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003067 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009380 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004122 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005594 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005594 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007657 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004782 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003461 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003461 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011667 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011987 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004393 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003199 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004788 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003750 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003513 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004257 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004553 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005666 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003251 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003776 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004257 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003797 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004553 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005666 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003251 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003776 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004165 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007585 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004616 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004165 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007585 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006018 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004628 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006019 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003141 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003319 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006018 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004628 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006019 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003141 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003319 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004987 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003296 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003295 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003156 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003233 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005814 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004161 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005311 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003245 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003980 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003810 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005221 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007920 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005814 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004161 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005311 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003245 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003980 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003810 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005221 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007920 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008063 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004700 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004110 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009103 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004305 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003412 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003784 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013546 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003771 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003678 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004117 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008063 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004700 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004110 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009103 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004305 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003412 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003784 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013546 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003771 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003678 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004117 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.002976
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1342 %
Double Excitation Contribution (+/-): 0.0649 % / 99.8009 %
||T1||/||T2|| : 0.0367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.019237 |
| 3 7 | 1 1 | 63 | | 0.019237 |
| 6 2 | 1 1 | 29 | | 0.013943 |
| 7 3 | 1 1 | 36 | | -0.013943 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699985 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007326
Printed all double excitations greater than 0.199866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6902 %
Double Excitation Contribution (+/-): 0.0648 % / 99.2450 %
||T1||/||T2|| : 0.0834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.018618 |
| 3 7 | 1 1 | 63 | | 0.018618 |
| 5 1 | 1 2 | 15 | | 0.073646 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.697991 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.697991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.016616
Printed all double excitations greater than 0.199309
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= 0.200977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118138 3.214692
2 0.202229 5.502920
3 0.203787 5.545325
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= 0.203787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118135 3.214614
2 0.202168 5.501265
3 0.203728 5.543710
Converged root to diff. 0.000059 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.080890007311496
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4497 %
Double Excitation Contribution (+/-): 0.1080 % / 0.4423 %
||T1||/||T2|| : 13.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988793 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009691 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009632 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012218 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006499 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003574 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003409 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003415 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011776 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011329 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003034 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003034 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009358 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004112 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005585 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005585 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007651 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004778 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003456 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003456 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011648 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011978 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004390 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004780 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003746 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003510 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004246 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004545 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005656 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003247 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003772 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004246 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003793 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004545 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005656 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003247 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003772 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004167 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007577 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004618 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004167 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007577 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006024 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004622 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003146 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003322 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006024 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004622 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003146 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003322 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004990 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003297 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003299 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005804 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004157 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005315 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003984 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003808 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005216 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007909 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005804 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004157 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005315 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003984 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003808 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005216 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007909 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008051 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004693 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004106 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009089 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004299 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003781 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013114 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003723 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003666 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004116 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008051 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004693 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004106 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009089 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004299 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003781 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013114 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003723 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003666 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004116 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1359 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7993 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.019399 |
| 3 7 | 1 1 | 63 | | 0.019399 |
| 6 2 | 1 1 | 29 | | 0.014034 |
| 7 3 | 1 1 | 36 | | -0.014034 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699967 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007374
Printed all double excitations greater than 0.199864
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6612 %
Double Excitation Contribution (+/-): 0.0646 % / 99.2742 %
||T1||/||T2|| : 0.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.018824 |
| 3 7 | 1 1 | 63 | | 0.018824 |
| 5 1 | 1 2 | 15 | | 0.071525 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.698082 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.698082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.016262
Printed all double excitations greater than 0.199338
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= 0.202168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118136 3.214657
2 0.202203 5.502219
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.082414786551624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4497 %
Double Excitation Contribution (+/-): 0.1080 % / 0.4423 %
||T1||/||T2|| : 13.4432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988793 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003529 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009691 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009632 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012218 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006499 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003574 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008479 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003409 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003415 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011776 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011329 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003034 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003034 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009358 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004112 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005585 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005585 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007651 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004778 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003456 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003456 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011648 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011978 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004390 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008479 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004780 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003746 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003510 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004246 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004545 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005656 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003247 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003772 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003180 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004246 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003793 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004545 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005656 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003247 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003772 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003180 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004167 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007577 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004618 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004167 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007577 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006024 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004622 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003146 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003322 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006024 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004622 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003146 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003322 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004990 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003297 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003299 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005804 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007613 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004157 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005315 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003984 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003808 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005216 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007909 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005804 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007613 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004157 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005315 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003984 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003808 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005216 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007909 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003302 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003302 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008051 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003244 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003244 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004693 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004106 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009089 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004299 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003781 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013114 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003723 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003666 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004116 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003522 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003302 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003302 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003244 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008051 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003244 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004693 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004106 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009089 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004299 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003781 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013114 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003723 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003666 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004116 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199449
Printed all double excitations greater than 0.002967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1359 %
Double Excitation Contribution (+/-): 0.0648 % / 99.7993 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.019399 |
| 3 7 | 1 1 | 63 | | 0.019399 |
| 6 2 | 1 1 | 29 | | 0.014034 |
| 7 3 | 1 1 | 36 | | -0.014034 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.699967 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | 0.699967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007374
Printed all double excitations greater than 0.199864
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118237 3.217395
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118237 3.217393
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.166380618272115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4503 %
Double Excitation Contribution (+/-): 0.1079 % / 0.4418 %
||T1||/||T2|| : 13.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.988794 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003530 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009683 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | -0.009622 |
| 5 1 1 1 | 2 1 2 1 | 16 1 | (-) 16 | 0.012211 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.006496 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | -0.003572 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | -0.005063 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008474 |
| 5 1 1 1 | 1 2 2 1 | 15 2 | (-) 84 | -0.003408 |
| 5 1 1 1 | 13 3 1 1 | 13 3 | (-) 151 | -0.003417 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | 0.011765 |
| 5 1 1 1 | 2 2 1 2 | 2 15 | (-) 968 | 0.011323 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.003019 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | -0.003019 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.009340 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.004105 |
| 5 1 1 1 | 1 3 1 2 | 1 16 | (-) 1036 | -0.003555 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.005580 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.005580 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.007646 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.004775 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | -0.003454 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | -0.003454 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | -0.011639 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.011974 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.004389 |
| 5 1 1 1 | 7 8 1 2 | 7 21 | (-) 1387 | 0.003041 |
| 5 1 1 1 | 14 8 1 2 | 14 21 | (-) 1394 | 0.003041 |
| 5 1 1 1 | 3 12 2 2 | 17 25 | (-) 1673 | -0.003198 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008474 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.004774 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.003742 |
| 7 1 3 1 | 5 2 1 1 | 40 2 | (-) 109 | -0.003506 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004240 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.004540 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.005650 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | 0.003244 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | -0.003769 |
| 7 1 3 1 | 3 6 1 2 | 38 19 | (+) 1280 | -0.003179 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004240 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003790 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.004540 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.005650 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | 0.003244 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | -0.003769 |
| 1 1 5 1 | 3 6 1 2 | 45 19 | (+) 1287 | -0.003179 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.004166 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.007576 |
| 2 1 6 1 | 3 1 1 2 | 58 14 | (+) 955 | 0.004619 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.004166 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.007576 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.006022 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | -0.004619 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | -0.006022 |
| 2 2 6 2 | 2 2 1 1 | 57 28 | (-) 1920 | -0.003148 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | -0.003324 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.006022 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | -0.004619 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | -0.006022 |
| 1 3 5 3 | 8 2 1 1 | 50 35 | (-) 2396 | -0.003148 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | -0.003324 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | -0.004991 |
| 7 5 3 5 | 3 6 1 1 | 38 46 | (-) 3143 | -0.003298 |
| 1 5 5 5 | 1 2 1 1 | 43 42 | (-) 2872 | -0.003301 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.003158 |
| 3 5 7 5 | 5 3 1 1 | 67 43 | (-) 2965 | -0.003232 |
| 5 6 1 6 | 13 3 2 1 | 27 57 | (-) 3891 | -0.003107 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | -0.005798 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | -0.007612 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (+) 3756 | -0.004155 |
| 6 6 2 6 | 2 1 1 1 | 30 55 | (-) 3756 | -0.005318 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | -0.003244 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | -0.003987 |
| 6 6 2 6 | 1 2 1 1 | 29 56 | (+) 3824 | 0.003806 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.005210 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.007906 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | -0.005798 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | -0.007612 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (+) 4232 | -0.004155 |
| 5 7 1 7 | 9 1 2 1 | 23 62 | (-) 4232 | -0.005318 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | -0.003244 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | -0.003987 |
| 5 7 1 7 | 8 2 2 1 | 22 63 | (+) 4300 | 0.003806 |
| 5 7 1 7 | 6 3 2 1 | 20 64 | (-) 4367 | -0.003107 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.005210 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.007906 |
| 5 2 2 1 | 4 2 1 2 | 18 9 | (-) 5142 | -0.003301 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003301 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008043 |
| 2 2 5 1 | 7 5 1 2 | 38 12 | (-) 5324 | 0.003186 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | 0.003243 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003243 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004691 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004105 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009079 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003277 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004295 |
| 6 1 1 2 | 2 5 2 1 | 9 19 | (+) 5673 | 0.003411 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003780 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.013088 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003712 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.003659 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.004114 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.003520 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003301 |
| 5 3 3 1 | 4 2 1 2 | 21 9 | (-) 8061 | 0.003301 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003243 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008043 |
| 4 3 6 1 | 3 5 1 2 | 41 12 | (-) 8243 | 0.003186 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | -0.003243 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004691 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004105 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009079 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003277 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004295 |
| 7 1 1 3 | 2 5 2 1 | 9 22 | (+) 8751 | 0.003411 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003780 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.013088 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003712 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.003659 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.004114 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.003520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002966
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.889724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1212532417 3.2994685468
2 0.5118250621 13.9274684137
3 0.8857695542 24.1030156605
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.163364382630107
@@ 6 2 -198.772792562213795
@@ 6 3 -198.398848070150223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1715 %
Double Excitation Contribution : 29.8285 %
||T1||/||T2|| : 1.5338
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 | 15 | | 0.833417 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.521138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167537
Printed all double excitations greater than 0.109231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1677 %
Double Excitation Contribution : 74.8323 %
||T1||/||T2|| : 0.5799
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 | 15 | | 0.487293 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.829270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100335
Printed all double excitations greater than 0.173011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8253 %
Double Excitation Contribution : 10.1747 %
||T1||/||T2|| : 2.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.933806 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.192087 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.093491 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.079149 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.077925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189552
Printed all double excitations greater than 0.063796
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121287 3.300378
2 0.511958 13.931091
3 0.885771 24.103068
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.398846137590084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1865 %
Double Excitation Contribution : 29.8135 %
||T1||/||T2|| : 1.5343
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 | 15 | | 0.833507 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.520992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167555
Printed all double excitations greater than 0.109203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1599 %
Double Excitation Contribution : 74.8401 %
||T1||/||T2|| : 0.5798
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 | 15 | | 0.487207 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.829306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100319
Printed all double excitations greater than 0.173020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8294 %
Double Excitation Contribution : 10.1706 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.933833 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.192033 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | 0.093486 |
| 5 1 2 1 | 7 6 1 2 | 21 19 | 4719 | -0.079133 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | 4692 | 0.077916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
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= 0.511958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124155 3.378443
2 0.523284 14.239293
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= 0.523284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124073 3.376209
2 0.522978 14.230958
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= 0.522978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124076 3.376268
2 0.522987 14.231189
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.761631051387383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4078 %
Double Excitation Contribution : 28.5922 %
||T1||/||T2|| : 1.5803
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 | 15 | | 0.840782 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.509313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.169006
Printed all double excitations greater than 0.106943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5341 %
Double Excitation Contribution : 75.4659 %
||T1||/||T2|| : 0.5702
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 | 15 | | 0.480163 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.832031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.099064
Printed all double excitations greater than 0.173742
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126674 3.446983
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126659 3.446565
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.157958701141382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4461 %
Double Excitation Contribution : 27.5539 %
||T1||/||T2|| : 1.6215
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 | 15 | | 0.846914 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.499174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.170231
Printed all double excitations greater than 0.104984
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.861583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1145363332 3.1166921698
2 0.4228995675 11.5076826148
3 0.8576912587 23.3389663735
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.170081291097176
@@ 6 2 -198.861718056789897
@@ 6 3 -198.426926365655163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9508 %
Double Excitation Contribution (+/-): 0.1177 % / 6.9315 %
||T1||/||T2|| : 3.6312
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 | 15 | | 0.957772 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.249049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9147 %
Double Excitation Contribution (+/-): 1.5184 % / 51.5668 %
||T1||/||T2|| : 0.9401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.148002 |
| 5 2 | 1 1 | 15 | | 0.656019 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.690617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.136989
Printed all double excitations greater than 0.145719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9217 %
Double Excitation Contribution (+/-): 0.5767 % / 2.5016 %
||T1||/||T2|| : 5.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.946743 |
| 5 2 | 2 1 | 16 | | 0.250520 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.088928 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045099 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.037582 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055322 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.060815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114558 3.117286
2 0.423044 11.511625
3 0.857692 23.338978
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.426925935234522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9561 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9261 %
||T1||/||T2|| : 3.6327
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 | 15 | | 0.957800 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.248941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.053081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9033 %
Double Excitation Contribution (+/-): 1.5188 % / 51.5779 %
||T1||/||T2|| : 0.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.148052 |
| 5 2 | 1 1 | 15 | | 0.655917 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.690686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.136972
Printed all double excitations greater than 0.145735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9228 %
Double Excitation Contribution (+/-): 0.5763 % / 2.5008 %
||T1||/||T2|| : 5.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.946758 |
| 5 2 | 2 1 | 16 | | 0.250489 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.088909 |
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.045092 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | (-) 38 | 0.037577 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.055299 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (-) 4692 | 0.060806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
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= 0.423044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116998 3.183664
2 0.437186 11.896443
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= 0.437186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116924 3.181675
2 0.436781 11.885404
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= 0.436781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116926 3.181710
2 0.436792 11.885711
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.847825785766076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4374 %
Double Excitation Contribution (+/-): 0.1183 % / 6.4443 %
||T1||/||T2|| : 3.7733
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 | 15 | | 0.960331 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.239308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8891 %
Double Excitation Contribution (+/-): 1.5440 % / 52.5669 %
||T1||/||T2|| : 0.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | -0.153369 |
| 5 2 | 1 1 | 15 | | 0.646350 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.696569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.135483
Printed all double excitations greater than 0.147120
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118466 3.223623
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118466 3.223624
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.166151604114759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7096 %
Double Excitation Contribution (+/-): 0.1187 % / 6.1717 %
||T1||/||T2|| : 3.8597
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 | 15 | | 0.961756 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.233686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050161
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.889724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1212532417 3.2994685468
2 0.5118250621 13.9274684137
3 0.8857695542 24.1030156605
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.163364382630107
@@ 7 2 -198.772792562213823
@@ 7 3 -198.398848070150251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1715 %
Double Excitation Contribution : 29.8285 %
||T1||/||T2|| : 1.5338
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 | 18 | | 0.833417 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.521138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167537
Printed all double excitations greater than 0.109231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1677 %
Double Excitation Contribution : 74.8323 %
||T1||/||T2|| : 0.5799
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 | 18 | | 0.487293 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.829270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100335
Printed all double excitations greater than 0.173011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8253 %
Double Excitation Contribution : 10.1747 %
||T1||/||T2|| : 2.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.933806 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.192087 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.093491 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.079149 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.077925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.189552
Printed all double excitations greater than 0.063796
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121287 3.300378
2 0.511958 13.931091
3 0.885771 24.103068
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.398846137590084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1865 %
Double Excitation Contribution : 29.8135 %
||T1||/||T2|| : 1.5343
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 | 18 | | 0.833507 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.520992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.167555
Printed all double excitations greater than 0.109203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.1599 %
Double Excitation Contribution : 74.8401 %
||T1||/||T2|| : 0.5798
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 | 18 | | 0.487207 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.829306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.100319
Printed all double excitations greater than 0.173020
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8294 %
Double Excitation Contribution : 10.1706 %
||T1||/||T2|| : 2.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.933833 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.192033 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | 0.093486 |
| 7 1 1 1 | 2 10 2 2 | 9 23 | 6921 | -0.079133 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | 6894 | 0.077916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.189557
Printed all double excitations greater than 0.063783
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= 0.511958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124155 3.378443
2 0.523284 14.239293
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= 0.523284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124073 3.376209
2 0.522978 14.230958
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= 0.522978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124076 3.376268
2 0.522987 14.231189
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.761631051387383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4078 %
Double Excitation Contribution : 28.5922 %
||T1||/||T2|| : 1.5803
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 | 18 | | 0.840782 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.509313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.169006
Printed all double excitations greater than 0.106943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.5341 %
Double Excitation Contribution : 75.4659 %
||T1||/||T2|| : 0.5702
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 | 18 | | 0.480163 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.832031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.099064
Printed all double excitations greater than 0.173742
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126674 3.446983
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126659 3.446565
Converged root to diff. 0.000015 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.157958701141382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4461 %
Double Excitation Contribution : 27.5539 %
||T1||/||T2|| : 1.6215
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 | 18 | | 0.846914 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.499174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.170231
Printed all double excitations greater than 0.104984
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.861583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1145363332 3.1166921698
2 0.4228995675 11.5076826148
3 0.8576912587 23.3389663735
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.170081291097176
@@ 7 2 -198.861718056789897
@@ 7 3 -198.426926365655163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9508 %
Double Excitation Contribution (+/-): 0.1177 % / 6.9315 %
||T1||/||T2|| : 3.6312
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 | 18 | | 0.957772 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.249049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192822
Printed all double excitations greater than 0.053101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9147 %
Double Excitation Contribution (+/-): 1.5184 % / 51.5668 %
||T1||/||T2|| : 0.9401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.148002 |
| 5 3 | 1 1 | 18 | | 0.656019 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.690617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.136989
Printed all double excitations greater than 0.145719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9217 %
Double Excitation Contribution (+/-): 0.5767 % / 2.5016 %
||T1||/||T2|| : 5.6112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.946743 |
| 5 3 | 2 1 | 19 | | 0.250520 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.088928 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045099 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.037582 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055322 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.060815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035090
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.114558 3.117286
2 0.423044 11.511625
3 0.857692 23.338978
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.426925935234550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9561 %
Double Excitation Contribution (+/-): 0.1178 % / 6.9261 %
||T1||/||T2|| : 3.6327
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 | 18 | | 0.957800 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.248941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.192828
Printed all double excitations greater than 0.053081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9033 %
Double Excitation Contribution (+/-): 1.5188 % / 51.5779 %
||T1||/||T2|| : 0.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.148052 |
| 5 3 | 1 1 | 18 | | 0.655917 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.690686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.136972
Printed all double excitations greater than 0.145735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9228 %
Double Excitation Contribution (+/-): 0.5763 % / 2.5008 %
||T1||/||T2|| : 5.6123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.946758 |
| 5 3 | 2 1 | 19 | | 0.250489 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.088909 |
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.045092 |
| 7 3 3 1 | 6 1 1 1 | 41 1 | (-) 41 | 0.037577 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.055299 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (-) 6894 | 0.060806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035084
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= 0.423044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116998 3.183664
2 0.437186 11.896443
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= 0.437186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116924 3.181675
2 0.436781 11.885404
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= 0.436781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116926 3.181710
2 0.436792 11.885711
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.847825785766105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4374 %
Double Excitation Contribution (+/-): 0.1183 % / 6.4443 %
||T1||/||T2|| : 3.7733
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 | 18 | | 0.960331 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.239308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193326
Printed all double excitations greater than 0.051235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.8891 %
Double Excitation Contribution (+/-): 1.5440 % / 52.5669 %
||T1||/||T2|| : 0.9209
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | -0.153369 |
| 5 3 | 1 1 | 18 | | 0.646350 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.696569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.135483
Printed all double excitations greater than 0.147120
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118466 3.223623
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118466 3.223624
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.166151604114759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7096 %
Double Excitation Contribution (+/-): 0.1187 % / 6.1717 %
||T1||/||T2|| : 3.8597
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 | 18 | | 0.961756 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.233686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.193607
Printed all double excitations greater than 0.050161
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.997447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1798677572 4.8944506485
2 0.5233184374 14.2402190652
3 0.9943631199 27.0579968996
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.104749867123445
@@ 8 2 -198.761299186901340
@@ 8 3 -198.290254504445954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.008996 |
| 3 6 | 1 1 | 24 | | -0.008996 |
| 6 3 | 1 1 | 14 | | -0.006695 |
| 7 2 | 1 1 | 7 | | 0.006695 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700677 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003480
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0604 %
Double Excitation Contribution : 99.9396 %
||T1||/||T2|| : 0.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.013132 |
| 3 6 | 1 1 | 24 | | -0.013132 |
| 6 3 | 1 1 | 14 | | -0.009409 |
| 7 2 | 1 1 | 7 | | -0.009409 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693485 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004914
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5494 %
Double Excitation Contribution : 8.4506 %
||T1||/||T2|| : 3.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.667557 |
| 3 6 | 1 1 | 24 | | 0.667557 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.140029 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.140029 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.060004 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.060004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191363
Printed all double excitations greater than 0.058140
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.994363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179961 4.896999
2 0.523606 14.248047
3 0.994366 27.058065
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 -198.290252010300350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0303 %
Double Excitation Contribution : 99.9697 %
||T1||/||T2|| : 0.0174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.009000 |
| 3 6 | 1 1 | 24 | | -0.009000 |
| 6 3 | 1 1 | 14 | | -0.006696 |
| 7 2 | 1 1 | 7 | | 0.006696 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700677 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.003481
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0604 %
Double Excitation Contribution : 99.9396 %
||T1||/||T2|| : 0.0246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.013137 |
| 3 6 | 1 1 | 24 | | -0.013137 |
| 6 3 | 1 1 | 14 | | -0.009419 |
| 7 2 | 1 1 | 7 | | -0.009419 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.693471 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.004917
Printed all double excitations greater than 0.199940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5521 %
Double Excitation Contribution : 8.4479 %
||T1||/||T2|| : 3.2920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.667570 |
| 3 6 | 1 1 | 24 | | 0.667570 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.140002 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.140002 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | 3317 | 0.060001 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | 6395 | -0.060001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058131
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= 0.523606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192829 5.247154
2 0.560187 15.243476
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= 0.560187
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191920 5.222415
2 0.557777 15.177875
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= 0.557777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191981 5.224057
2 0.557937 15.182250
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= 0.557937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.191977 5.223948
2 0.557927 15.181957
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.726690961690736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0325 %
Double Excitation Contribution : 99.9675 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.009448 |
| 3 6 | 1 1 | 24 | | -0.009448 |
| 6 3 | 1 1 | 14 | | -0.006909 |
| 7 2 | 1 1 | 7 | | 0.006909 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700587 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.003608
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0792 %
Double Excitation Contribution : 99.9208 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.015488 |
| 3 6 | 1 1 | 24 | | -0.015488 |
| 6 3 | 1 1 | 14 | | -0.010642 |
| 7 2 | 1 1 | 7 | | -0.010642 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.691376 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.691376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.005629
Printed all double excitations greater than 0.199921
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.191977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200499 5.455861
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200314 5.450819
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200318 5.450929
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.084299671307093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0341 %
Double Excitation Contribution : 99.9659 %
||T1||/||T2|| : 0.0185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.009729 |
| 3 6 | 1 1 | 24 | | -0.009729 |
| 6 3 | 1 1 | 14 | | -0.007060 |
| 7 2 | 1 1 | 7 | | 0.007060 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.700538 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.700538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.003692
Printed all double excitations greater than 0.199966
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.971061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1826856945 4.9711306225
2 0.4330878971 11.7849211638
3 0.9641364490 26.2354873450
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.101931929843062
@@ 8 2 -198.851529727267774
@@ 8 3 -198.320481175320168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1220 %
Double Excitation Contribution (+/-): 0.0665 % / 99.8115 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.018055 |
| 3 6 | 1 1 | 24 | | -0.018055 |
| 6 3 | 1 1 | 14 | | 0.013358 |
| 7 2 | 1 1 | 7 | | 0.013358 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700125 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006986
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1758 %
Double Excitation Contribution (+/-): 0.0873 % / 99.7369 %
||T1||/||T2|| : 0.0420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021591 |
| 3 6 | 1 1 | 24 | | -0.021591 |
| 6 3 | 1 1 | 14 | | 0.016270 |
| 7 2 | 1 1 | 7 | | -0.016270 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.693231 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.008387
Printed all double excitations greater than 0.199824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.3389 %
Double Excitation Contribution (+/-): 0.8323 % / 39.8288 %
||T1||/||T2|| : 1.2080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.529287 |
| 3 6 | 1 1 | 24 | | 0.529288 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.217585 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.369511 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.217585 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.369510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.154064
Printed all double excitations greater than 0.127532
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182892 4.976742
2 0.433753 11.803027
3 0.964317 26.240402
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.964317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182887 4.976597
2 0.433736 11.802556
3 0.964315 26.240347
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.320302569705973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1221 %
Double Excitation Contribution (+/-): 0.0665 % / 99.8113 %
||T1||/||T2|| : 0.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.018069 |
| 3 6 | 1 1 | 24 | | -0.018069 |
| 6 3 | 1 1 | 14 | | 0.013361 |
| 7 2 | 1 1 | 7 | | 0.013361 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700123 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.006989
Printed all double excitations greater than 0.199878
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1767 %
Double Excitation Contribution (+/-): 0.0873 % / 99.7360 %
||T1||/||T2|| : 0.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021655 |
| 3 6 | 1 1 | 24 | | -0.021655 |
| 6 3 | 1 1 | 14 | | 0.016308 |
| 7 2 | 1 1 | 7 | | -0.016308 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.693191 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.693191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.008407
Printed all double excitations greater than 0.199823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2263 %
Double Excitation Contribution (+/-): 0.8159 % / 37.9578 %
||T1||/||T2|| : 1.2566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.537662 |
| 3 6 | 1 1 | 24 | | 0.537661 |
+-----------------------------------------------------------------------------+
| 5 4 2 2 | 4 1 1 1 | 18 15 | (-) 3327 | -0.212242 |
| 1 8 6 6 | 3 2 1 1 | 41 39 | (-) 4646 | -0.360216 |
| 8 1 2 2 | 1 4 1 1 | 15 18 | (-) 6402 | -0.212242 |
| 3 5 5 6 | 7 5 1 1 | 38 42 | (-) 7721 | -0.360216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.156495
Printed all double excitations greater than 0.124537
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= 0.433736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196955 5.359409
2 0.475277 12.932941
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= 0.475277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195962 5.332392
2 0.472570 12.859283
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= 0.472570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196027 5.334160
2 0.472748 12.864139
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= 0.472748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196023 5.334044
2 0.472737 12.863818
Converged root to diff. 0.000012 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.811880988195981
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1318 %
Double Excitation Contribution (+/-): 0.0652 % / 99.8030 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.019022 |
| 3 6 | 1 1 | 24 | | -0.019022 |
| 6 3 | 1 1 | 14 | | 0.013823 |
| 7 2 | 1 1 | 7 | | 0.013823 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.700008 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.700008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007261
Printed all double excitations greater than 0.199868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2366 %
Double Excitation Contribution (+/-): 0.0876 % / 99.6758 %
||T1||/||T2|| : 0.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.026019 |
| 3 6 | 1 1 | 24 | | -0.026019 |
| 6 3 | 1 1 | 14 | | 0.018682 |
| 7 2 | 1 1 | 7 | | -0.018682 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.690730 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.009728
Printed all double excitations greater than 0.199763
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202337 5.505879
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202201 5.502164
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.202201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202204 5.502244
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.082413872403464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1362 %
Double Excitation Contribution (+/-): 0.0647 % / 99.7991 %
||T1||/||T2|| : 0.0369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.019423 |
| 3 6 | 1 1 | 24 | | -0.019423 |
| 6 3 | 1 1 | 14 | | 0.014043 |
| 7 2 | 1 1 | 7 | | 0.014043 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.699964 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.699964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.007381
Printed all double excitations greater than 0.199864
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7025089345
Total MP2 energy: -199.2553205455
Total CC2 energy: -199.2680626180
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9096562 | 24.75300 | 199646.448 | 84.01 |
| ^1Ag | 2 | 1.0429471 | 28.38003 | 228900.433 | 94.05 |
| ^1Ag | 3 | 1.0540934 | 28.68334 | 231346.766 | 88.16 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8407322 | 22.87749 | 184519.390 | 98.41 |
| ^3Ag | 2 | 0.9730641 | 26.47842 | 213562.876 | 98.24 |
| ^3Ag | 3 | 1.0118070 | 27.53267 | 222065.975 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0985839 | 2.68260 | 21636.666 | 93.49 |
| ^1B3u | 2 | 0.9182514 | 24.98689 | 201532.894 | 87.80 |
| ^1B3u | 3 | 0.9456606 | 25.73273 | 207548.501 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0604167 | 1.64402 | 13259.933 | 98.35 |
| ^3B3u | 2 | 0.8982456 | 24.44251 | 197142.126 | 97.45 |
| ^3B3u | 3 | 0.9201136 | 25.03756 | 201941.585 | 95.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0985839 | 2.68260 | 21636.666 | 93.49 |
| ^1B2u | 2 | 0.9182514 | 24.98689 | 201532.894 | 87.80 |
| ^1B2u | 3 | 0.9456606 | 25.73273 | 207548.501 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0604167 | 1.64402 | 13259.933 | 98.35 |
| ^3B2u | 2 | 0.8982456 | 24.44251 | 197142.126 | 97.45 |
| ^3B2u | 3 | 0.9201136 | 25.03756 | 201941.585 | 95.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0328315 | 28.10478 | 226680.320 | 91.48 |
| ^1B1g | 2 | 1.0342171 | 28.14248 | 226984.409 | 90.89 |
| ^1B1g | 3 | 1.1197866 | 30.47094 | 245764.760 | 93.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0118069 | 27.53267 | 222065.939 | 97.17 |
| ^3B1g | 2 | 1.0327584 | 28.10279 | 226664.264 | 96.16 |
| ^3B1g | 3 | 1.1015566 | 29.97488 | 241763.720 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4840414 | 13.17144 | 106234.808 | 96.73 |
| ^1B1u | 2 | 0.9713364 | 26.43141 | 213183.692 | 92.72 |
| ^1B1u | 3 | 1.0068297 | 27.39723 | 220973.580 | 88.62 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1235495 | 3.36195 | 27115.981 | 99.54 |
| ^3B1u | 2 | 0.9145769 | 24.88690 | 200726.419 | 97.99 |
| ^3B1u | 3 | 0.9502321 | 25.85713 | 208551.844 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1666451 | 4.53464 | 36574.376 | 92.02 |
| ^1B2g | 2 | 0.8580689 | 23.34924 | 188324.349 | 92.03 |
| ^1B2g | 3 | 1.0000445 | 27.21259 | 219484.394 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1382973 | 3.76326 | 30352.744 | 98.14 |
| ^3B2g | 2 | 0.8383884 | 22.81371 | 184004.974 | 97.09 |
| ^3B2g | 3 | 0.9848195 | 26.79830 | 216142.894 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1666451 | 4.53464 | 36574.376 | 92.02 |
| ^1B3g | 2 | 0.8580689 | 23.34924 | 188324.349 | 92.03 |
| ^1B3g | 3 | 1.0000445 | 27.21259 | 219484.394 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1382973 | 3.76326 | 30352.744 | 98.14 |
| ^3B3g | 2 | 0.8383884 | 22.81371 | 184004.974 | 97.09 |
| ^3B3g | 3 | 0.9848195 | 26.79830 | 216142.894 | 96.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9701951 | 26.40035 | 212933.203 | 92.95 |
| ^1Au | 2 | 0.9713371 | 26.43143 | 213183.842 | 92.72 |
| ^1Au | 3 | 1.1821573 | 32.16814 | 259453.528 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9502279 | 25.85702 | 208550.925 | 97.34 |
| ^3Au | 2 | 0.9706588 | 26.41297 | 213034.982 | 96.90 |
| ^3Au | 3 | 1.1643279 | 31.68297 | 255540.440 | 96.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3584064588
2 ^1Ag -198.2251154980
3 ^1Ag -198.2139691810
1 ^3Ag -198.4273304090
2 ^3Ag -198.2949985487
3 ^3Ag -198.2562555766
1 ^1B3u -199.1694787132
2 ^1B3u -198.3498111812
3 ^1B3u -198.3224020593
1 ^3B3u -199.2076459175
2 ^3B3u -198.3698169915
3 ^3B3u -198.3479490477
1 ^1B2u -199.1694787132
2 ^1B2u -198.3498111812
3 ^1B2u -198.3224020593
1 ^3B2u -199.2076459175
2 ^3B2u -198.3698169915
3 ^3B2u -198.3479490477
1 ^1B1g -198.2352310762
2 ^1B1g -198.2338455461
3 ^1B1g -198.1482759688
1 ^3B1g -198.2562557443
2 ^3B1g -198.2353042304
3 ^3B1g -198.1665060477
1 ^1B1u -198.7840212112
2 ^1B1u -198.2967262382
3 ^1B1u -198.2612328943
1 ^3B1u -199.1445131148
2 ^3B1u -198.3534857522
3 ^3B1u -198.3178304891
1 ^1B2g -199.1014174976
2 ^1B2g -198.4099937397
3 ^1B2g -198.2680181256
1 ^3B2g -199.1297653383
2 ^3B2g -198.4296742623
3 ^3B2g -198.2832431211
1 ^1B3g -199.1014174976
2 ^1B3g -198.4099937397
3 ^1B3g -198.2680181256
1 ^3B3g -199.1297653383
2 ^3B3g -198.4296742623
3 ^3B3g -198.2832431211
1 ^1Au -198.2978675487
2 ^1Au -198.2967255557
3 ^1Au -198.0859053513
1 ^3Au -198.3178346779
2 ^3Au -198.2974038101
3 ^3Au -198.1037346905
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2680626180
Total CCSD energy: -199.2589250351
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3173351 | 8.63513 | 69647.005 | 0.14 |
| ^1Ag | 2 | 0.6918803 | 18.82702 | 151850.175 | 20.07 |
| ^1Ag | 3 | 0.8564636 | 23.30556 | 187972.032 | 5.91 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8280801 | 22.53321 | 181742.579 | 97.47 |
| ^3Ag | 2 | 0.9744126 | 26.51512 | 213858.843 | 98.51 |
| ^3Ag | 3 | 1.0213700 | 27.79289 | 224164.812 | 98.17 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0894295 | 2.43350 | 19627.497 | 88.49 |
| ^1B3u | 2 | 0.6958088 | 18.93392 | 152712.374 | 10.62 |
| ^1B3u | 3 | 0.9511642 | 25.88249 | 208756.409 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0559786 | 1.52326 | 12285.884 | 97.63 |
| ^3B3u | 2 | 0.6284091 | 17.09988 | 137919.851 | 22.51 |
| ^3B3u | 3 | 0.9039764 | 24.59845 | 198399.880 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0894295 | 2.43350 | 19627.497 | 88.49 |
| ^1B2u | 2 | 0.6958088 | 18.93392 | 152712.374 | 10.62 |
| ^1B2u | 3 | 0.9511642 | 25.88249 | 208756.409 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0559786 | 1.52326 | 12285.884 | 97.63 |
| ^3B2u | 2 | 0.6284091 | 17.09988 | 137919.851 | 22.51 |
| ^3B2u | 3 | 0.9039764 | 24.59845 | 198399.880 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3140303 | 8.54520 | 68921.690 | 0.05 |
| ^1B1g | 2 | 0.8053604 | 21.91497 | 176756.172 | 0.39 |
| ^1B1g | 3 | 1.0583241 | 28.79846 | 232275.289 | 93.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3089599 | 8.40723 | 67808.849 | 0.18 |
| ^3B1g | 2 | 0.7229870 | 19.67348 | 158677.300 | 1.03 |
| ^3B1g | 3 | 1.0249111 | 27.88925 | 224941.983 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4825516 | 13.13090 | 105907.843 | 93.57 |
| ^1B1u | 2 | 0.7910310 | 21.52505 | 173611.226 | 0.46 |
| ^1B1u | 3 | 0.8249405 | 22.44777 | 181053.509 | 8.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1061289 | 2.88791 | 23292.607 | 99.51 |
| ^3B1u | 2 | 0.3268218 | 8.89327 | 71729.084 | 0.21 |
| ^3B1u | 3 | 0.3281059 | 8.92821 | 72010.913 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1434874 | 3.90449 | 31491.846 | 82.50 |
| ^1B2g | 2 | 0.6405681 | 17.43075 | 140588.455 | 17.07 |
| ^1B2g | 3 | 0.8897237 | 24.21061 | 195271.789 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1271544 | 3.46005 | 27907.157 | 96.47 |
| ^3B2g | 2 | 0.5617783 | 15.28677 | 123296.095 | 33.99 |
| ^3B2g | 3 | 0.8615835 | 23.44488 | 189095.718 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1434874 | 3.90449 | 31491.846 | 82.50 |
| ^1B3g | 2 | 0.6405681 | 17.43075 | 140588.455 | 17.07 |
| ^1B3g | 3 | 0.8897237 | 24.21061 | 195271.789 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1271544 | 3.46005 | 27907.157 | 96.47 |
| ^3B3g | 2 | 0.5617783 | 15.28677 | 123296.095 | 33.99 |
| ^3B3g | 3 | 0.8615835 | 23.44488 | 189095.718 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3250064 | 8.84387 | 71330.649 | 0.05 |
| ^1Au | 2 | 0.7910310 | 21.52505 | 173611.226 | 0.46 |
| ^1Au | 3 | 0.9974466 | 27.14190 | 218914.226 | 94.67 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3268218 | 8.89327 | 71729.089 | 0.21 |
| ^3Au | 2 | 0.7052647 | 19.19123 | 154787.702 | 1.09 |
| ^3Au | 3 | 0.9710614 | 26.42392 | 213123.334 | 98.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9415899288
2 ^1Ag -198.5670447243
3 ^1Ag -198.4024614319
1 ^3Ag -198.4308449075
2 ^3Ag -198.2845124411
3 ^3Ag -198.2375549924
1 ^1B3u -199.1694955798
2 ^1B3u -198.5631162551
3 ^1B3u -198.3077608398
1 ^3B3u -199.2029464277
2 ^3B3u -198.6305159494
3 ^3B3u -198.3549486583
1 ^1B2u -199.1694955798
2 ^1B2u -198.5631162551
3 ^1B2u -198.3077608398
1 ^3B2u -199.2029464277
2 ^3B2u -198.6305159494
3 ^3B2u -198.3549486583
1 ^1B1g -198.9448947054
2 ^1B1g -198.4535646508
3 ^1B1g -198.2006009399
1 ^3B1g -198.9499651813
2 ^3B1g -198.5359380544
3 ^3B1g -198.2340139402
1 ^1B1u -198.7763733903
2 ^1B1u -198.4678940783
3 ^1B1u -198.4339845402
1 ^3B1u -199.1527961086
2 ^3B1u -198.9321032794
3 ^3B1u -198.9308191727
1 ^1B2g -199.1154376234
2 ^1B2g -198.6183568961
3 ^1B2g -198.3692012930
1 ^3B2g -199.1317706718
2 ^3B2g -198.6971466871
3 ^3B2g -198.3973415421
1 ^1B3g -199.1154376234
2 ^1B3g -198.6183568961
3 ^1B3g -198.3692012930
1 ^3B3g -199.1317706718
2 ^3B3g -198.6971466871
3 ^3B3g -198.3973415421
1 ^1Au -198.9339186808
2 ^1Au -198.4678940783
3 ^1Au -198.2614784203
1 ^3Au -198.9321032544
2 ^3Au -198.5536603657
3 ^3Au -198.2878636663
Total SCF energy: -198.7025089345
Total RSTAR energy: -199.2589250351
Total CC3 energy: -199.2846176243
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1864343 | 5.07314 | 40917.602 | 0.06 |
| ^1Ag | 2 | 0.1917223 | 5.21703 | 42078.181 | 0.09 |
| ^1Ag | 3 | 0.6785628 | 18.46463 | 148927.322 | 2.64 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8248166 | 22.44440 | 181026.314 | 96.44 |
| ^3Ag | 2 | 0.9705546 | 26.41013 | 213012.116 | 97.24 |
| ^3Ag | 3 | 0.9992641 | 27.19136 | 219313.118 | 12.79 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0837392 | 2.27866 | 18378.633 | 83.30 |
| ^1B3u | 2 | 0.5684901 | 15.46940 | 124769.145 | 13.82 |
| ^1B3u | 3 | 0.9461919 | 25.74719 | 207665.113 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0556796 | 1.51512 | 12220.268 | 96.57 |
| ^3B3u | 2 | 0.4969506 | 13.52271 | 109068.058 | 27.19 |
| ^3B3u | 3 | 0.8963358 | 24.39054 | 196722.967 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0837392 | 2.27866 | 18378.633 | 83.30 |
| ^1B2u | 2 | 0.5684901 | 15.46940 | 124769.145 | 13.82 |
| ^1B2u | 3 | 0.9461919 | 25.74719 | 207665.113 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0556796 | 1.51512 | 12220.268 | 96.57 |
| ^3B2u | 2 | 0.4969506 | 13.52271 | 109068.058 | 27.19 |
| ^3B2u | 3 | 0.8963358 | 24.39054 | 196722.967 | 96.11 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.1864346 | 5.07314 | 40917.675 | 0.03 |
| ^1B1g | 2 | 0.5752415 | 15.65312 | 126250.921 | 0.08 |
| ^1B1g | 3 | 1.0084646 | 27.44172 | 221332.403 | 0.23 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1787278 | 4.86343 | 39226.225 | 0.12 |
| ^3B1g | 2 | 0.4958351 | 13.49236 | 108823.219 | 0.25 |
| ^3B1g | 3 | 0.9973183 | 27.13841 | 218886.053 | 0.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4597513 | 12.51047 | 100903.747 | 89.45 |
| ^1B1u | 2 | 0.5579286 | 15.18201 | 122451.168 | 0.08 |
| ^1B1u | 3 | 0.6272612 | 17.06865 | 137667.920 | 7.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1182370 | 3.21739 | 25950.023 | 99.45 |
| ^3B1u | 2 | 0.2022028 | 5.50222 | 44378.393 | 0.14 |
| ^3B1u | 3 | 0.2037276 | 5.54371 | 44713.043 | 0.66 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1266589 | 3.44656 | 27798.420 | 72.45 |
| ^1B2g | 2 | 0.5229866 | 14.23119 | 114782.284 | 24.53 |
| ^1B2g | 3 | 0.8857715 | 24.10307 | 194404.369 | 89.83 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1184660 | 3.22362 | 26000.286 | 93.71 |
| ^3B2g | 2 | 0.4367918 | 11.88571 | 95864.727 | 45.89 |
| ^3B2g | 3 | 0.8576917 | 23.33898 | 188241.566 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1266589 | 3.44656 | 27798.420 | 72.45 |
| ^1B3g | 2 | 0.5229866 | 14.23119 | 114782.284 | 24.53 |
| ^1B3g | 3 | 0.8857715 | 24.10307 | 194404.369 | 89.83 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1184660 | 3.22362 | 26000.286 | 93.71 |
| ^3B3g | 2 | 0.4367918 | 11.88571 | 95864.727 | 45.89 |
| ^3B3g | 3 | 0.8576917 | 23.33898 | 188241.566 | 96.92 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2003180 | 5.45093 | 43964.708 | 0.03 |
| ^1Au | 2 | 0.5579267 | 15.18196 | 122450.747 | 0.08 |
| ^1Au | 3 | 0.9943656 | 27.05806 | 218238.025 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2022038 | 5.50224 | 44378.594 | 0.14 |
| ^3Au | 2 | 0.4727366 | 12.86382 | 103753.698 | 0.24 |
| ^3Au | 3 | 0.9643151 | 26.24035 | 211642.689 | 61.23 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.0981833107
2 ^1Ag -199.0928953219
3 ^1Ag -198.6060548106
1 ^3Ag -198.4598010395
2 ^3Ag -198.3140630010
3 ^3Ag -198.2853535223
1 ^1B3u -199.2008784099
2 ^1B3u -198.7161275646
3 ^1B3u -198.3384257391
1 ^3B3u -199.2289379873
2 ^3B3u -198.7876669821
3 ^3B3u -198.3882818258
1 ^1B2u -199.2008784099
2 ^1B2u -198.7161275646
3 ^1B2u -198.3384257391
1 ^3B2u -199.2289379873
2 ^3B2u -198.7876669821
3 ^3B2u -198.3882818258
1 ^1B1g -199.0981829765
2 ^1B1g -198.7093760981
3 ^1B1g -198.2761529859
1 ^3B1g -199.1058897924
2 ^3B1g -198.7887825497
3 ^3B1g -198.2872993739
1 ^1B1u -198.8248663208
2 ^1B1u -198.7266890466
3 ^1B1u -198.6573564218
1 ^3B1u -199.1663806183
2 ^3B1u -199.0824147866
3 ^3B1u -199.0808900073
1 ^1B2g -199.1579587011
2 ^1B2g -198.7616310514
3 ^1B2g -198.3988461376
1 ^3B2g -199.1661516041
2 ^3B2g -198.8478257858
3 ^3B2g -198.4269259352
1 ^1B3g -199.1579587011
2 ^1B3g -198.7616310514
3 ^1B3g -198.3988461376
1 ^3B3g -199.1661516041
2 ^3B3g -198.8478257858
3 ^3B3g -198.4269259352
1 ^1Au -199.0842996713
2 ^1Au -198.7266909617
3 ^1Au -198.2902520103
1 ^3Au -199.0824138724
2 ^3Au -198.8118809882
3 ^3Au -198.3203025697
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 10295.178 2511.952
Date and time (Linux) : Wed Oct 9 12:46:38 2019
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 51 minutes 36 seconds
Total wall time used in DALTON: 41 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 12:46:38 2019
Host name : nazare073.cluster
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