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BSE-PES/Data/diatomics/F2/TZ/f2_f2-18.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 10:07:58 2019
Host name : nazare090.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.90000000 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 0.9000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
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: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.618553 0.000000 1.000000 0.000000
IC 8.618553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58638.50 MHz ( 1.955970 cm-1)
@ Nuclear repulsion energy : 45.000000000000 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 0.39 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 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
-26.413340 -2.104435 -0.721991
Huckel EHT eigenvalues for symmetry : 2
-0.891598
Huckel EHT eigenvalues for symmetry : 3
-0.891598
Huckel EHT eigenvalues for symmetry : 5
-26.409850 -1.326934 -0.393848
Huckel EHT eigenvalues for symmetry : 6
-0.568402
Huckel EHT eigenvalues for symmetry : 7
-0.568402
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare090.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
-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 -197.901865046 4.18D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986172
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.376197059 9.79D-01 -4.74D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.980863
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.407470441 2.59D-01 -3.13D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.989280
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -198.410112586 5.71D-02 -2.64D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.986574
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.410269815 5.92D-03 -1.57D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987081
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.410271442 6.37D-04 -1.63D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987031
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -198.410271461 6.34D-05 -2.00D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987035
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.410271462 4.95D-06 -2.62D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.987035
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.410271462 4.09D-07 -1.19D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.410271461733 4.09D-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 -26.37593886 -2.25738915 -0.95119599 0.68906527 0.84084213
1.88533294 2.80257058 3.39073768 4.55919495 6.57774039
7.56289412 8.69607961 9.20223723 11.28063819 14.00450516
22.13463928
2 B3u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
7.03253556 8.81600250 9.37708232
3 B2u -1.02399357 0.77849186 2.12701671 3.77049924 6.71743074
7.03253556 8.81600250 9.37708232
4 B1g 1.88533294 6.57774039 8.69607961
5 B1u -26.37436406 -1.32003161 0.56402451 1.07419753 1.42175598
2.55509202 3.04827557 3.68450268 7.37281501 7.86511390
8.51609473 9.01878551 10.89879547 14.28177007 21.46358035
23.28848157
6 B2g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
8.83025969 9.52967696 10.76884694
7 B3g -0.49412957 0.96628182 3.26983280 4.43051917 7.55495487
8.83025969 9.52967696 10.76884694
8 Au 2.55509202 8.51609473 9.01878551
E(LUMO) : 0.56402451 au (symmetry 5)
- E(HOMO) : -0.49412957 au (symmetry 6)
------------------------------------------
gap : 1.05815408 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.410271461733
@ Nuclear repulsion: 45.000000000000
@ Electronic energy: -243.410271461733
@ Final gradient norm: 0.000000409145
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare090.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 0.7035 -0.0138 0.0077 0.0388 -0.0338 0.0000 -0.2394
2 F :s -0.0107 0.6052 0.2767 -0.1796 -0.0846 -0.0000 -1.1435
3 F :s 0.0046 -0.0037 -0.0154 -0.5144 -0.0234 0.0000 0.6354
4 F :s 0.0009 -0.1102 0.1816 1.9634 -0.1433 -0.0000 -0.9203
5 F :pz -0.0055 -0.3008 0.6667 -0.1444 0.0675 -0.0000 0.4497
6 F :pz 0.0033 0.0405 -0.0252 -0.0903 0.7605 0.0000 -1.1328
7 F :pz 0.0018 0.0817 -0.0832 0.0028 -1.2144 -0.0000 0.6194
8 F :dxx 0.0008 -0.0029 0.0023 -0.0494 0.0080 -0.0019 0.0815
9 F :dyy 0.0008 -0.0029 0.0023 -0.0494 0.0080 0.0019 0.0815
10 F :dzz 0.0010 0.0109 -0.0126 -0.0571 -0.0180 0.0000 0.0706
11 F :dxx 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 0.3158 0.7148
12 F :dyy 0.0016 -0.0056 -0.0036 -0.3682 -0.0279 -0.3158 0.7148
13 F :dzz 0.0012 0.0141 -0.0271 -0.3844 -0.0194 0.0000 0.0862
14 F :fxxz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 -0.0080 0.0693
15 F :fyyz -0.0001 0.0004 -0.0023 -0.0005 -0.0553 0.0080 0.0693
16 F :fzzz 0.0000 -0.0055 0.0039 0.0087 -0.0497 -0.0000 0.0742
Orbital 8 9 10 11 12 13
1 F :s -0.6397 -0.2331 0.0000 -0.0937 0.0000 0.1298
2 F :s -2.8355 -0.9764 -0.0000 -0.5577 0.0000 0.3888
3 F :s 0.7159 -0.0111 0.0000 0.1738 -0.0000 -0.2882
4 F :s -0.1741 0.4977 -0.0000 -0.1667 0.0000 0.0105
5 F :pz -0.8809 2.2716 -0.0000 0.8006 0.0000 0.2331
6 F :pz 1.6202 -3.4508 0.0000 -0.3824 -0.0000 -3.6166
7 F :pz -0.1876 -0.3740 -0.0000 -0.0929 0.0000 0.4985
8 F :dxx 0.1114 0.0192 -0.0248 -0.1249 0.4067 -0.1266
9 F :dyy 0.1114 0.0192 0.0248 -0.1249 -0.4067 -0.1266
10 F :dzz 0.1080 0.0139 0.0000 0.3595 -0.0000 0.1503
11 F :dxx 0.4704 -0.0671 0.0630 0.2700 -0.1792 -0.0259
12 F :dyy 0.4704 -0.0671 -0.0630 0.2700 0.1792 -0.0259
13 F :dzz 0.8186 0.3565 0.0000 -0.0552 -0.0000 -0.0510
14 F :fxxz -0.1112 0.2055 0.3211 0.0859 0.0137 0.6055
15 F :fyyz -0.1112 0.2055 -0.3211 0.0859 -0.0137 0.6055
16 F :fzzz -0.1027 0.2986 -0.0000 -0.1309 0.0000 0.5371
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6715 -0.1708 0.1992 -2.4419 0.2118 -0.0000 0.0267
2 F :px 0.0004 -0.8557 0.1694 3.9719 0.3441 0.0000 3.1298
3 F :px -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
4 F :dxz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
5 F :dxz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
6 F :fxxx -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
7 F :fxyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
8 F :fxzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 -0.0000 -0.4461
Orbital 8
1 F :px -0.0318
2 F :px 0.1582
4 F :dxz 0.7747
5 F :dxz -0.3732
6 F :fxxx -0.0984
7 F :fxyy -0.0984
8 F :fxzz 0.1685
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6715 -0.1708 0.1992 -2.4419 0.2118 0.0000 0.0267
2 F :py 0.0004 -0.8557 0.1694 3.9719 0.3441 -0.0000 3.1298
3 F :py -0.0707 0.8314 -0.1311 0.2537 -0.1578 0.0000 -0.3872
4 F :dyz -0.0133 0.0078 0.0154 0.0168 0.3171 -0.0000 -0.1216
5 F :dyz -0.0293 0.0401 0.6052 0.0951 -0.2206 0.0000 0.0845
6 F :fxxy -0.0010 0.0608 -0.0096 -0.2880 0.0096 0.4236 -0.5541
7 F :fyyy -0.0010 0.0608 -0.0096 -0.2880 0.0096 -0.1412 -0.5541
8 F :fyzz 0.0061 0.0579 -0.0013 -0.3067 -0.4115 0.0000 -0.4461
Orbital 8
1 F :py -0.0318
2 F :py 0.1582
4 F :dyz 0.7747
5 F :dyz -0.3732
6 F :fxxy -0.0984
7 F :fyyy -0.0984
8 F :fyzz 0.1685
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0038 -0.0497 0.8133
2 F :dxy 0.6317 0.1259 -0.3584
3 F :fxyz -0.0159 0.6422 0.0274
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7024 0.0047 -0.0168 -0.0166 -0.1011 0.0000 0.0676
2 F :s -0.0149 0.6932 -0.3973 0.1203 -0.7155 0.0000 0.1065
3 F :s 0.0051 0.0003 0.0386 -0.2854 -0.9219 0.0000 0.5460
4 F :s -0.0018 0.0937 -3.3852 1.7670 11.0034 -0.0000 0.7223
5 F :pz -0.0056 0.2476 0.1835 -0.7955 0.3809 0.0000 -0.9565
6 F :pz 0.0087 -0.0289 0.0859 -0.1507 -0.3909 -0.0000 -0.7095
7 F :pz 0.0034 -0.0535 2.2864 0.2375 -3.9285 0.0000 -0.7257
8 F :dxx 0.0009 0.0019 -0.0022 -0.0206 -0.0727 -0.0022 0.0472
9 F :dyy 0.0009 0.0019 -0.0022 -0.0206 -0.0727 0.0022 0.0472
10 F :dzz 0.0009 -0.0027 0.0111 -0.0299 -0.0675 -0.0000 0.0355
11 F :dxx 0.0019 0.0052 0.0579 -0.1639 -0.7462 0.4092 0.1780
12 F :dyy 0.0019 0.0052 0.0579 -0.1639 -0.7462 -0.4092 0.1780
13 F :dzz 0.0001 -0.0052 -0.1111 -0.3989 -0.4277 0.0000 1.4176
14 F :fxxz -0.0003 0.0004 0.0048 0.0133 0.0283 0.0020 -0.0270
15 F :fyyz -0.0003 0.0004 0.0048 0.0133 0.0283 -0.0020 -0.0270
16 F :fzzz -0.0002 0.0016 0.0237 0.0278 -0.0236 0.0000 -0.0976
Orbital 8 9 10 11 12
1 F :s 0.4458 -0.0243 -0.1845 -0.0000 0.0000
2 F :s 2.2396 -0.0951 -0.8742 -0.0000 0.0000
3 F :s -1.3285 -0.8255 -0.1571 -0.0000 0.0000
4 F :s 7.1034 0.4581 -1.4028 0.0000 -0.0000
5 F :pz -0.2379 -2.4510 -0.4792 -0.0000 0.0000
6 F :pz 0.3535 5.6891 0.2727 0.0000 -0.0000
7 F :pz -2.1435 0.8608 1.1257 -0.0000 0.0000
8 F :dxx -0.1423 -0.0522 -0.1199 0.2027 -0.3628
9 F :dyy -0.1423 -0.0522 -0.1199 -0.2027 0.3628
10 F :dzz -0.1305 -0.0440 0.1779 0.0000 -0.0000
11 F :dxx -1.2590 -0.3795 0.1730 -0.0381 0.2668
12 F :dyy -1.2590 -0.3795 0.1730 0.0381 -0.2668
13 F :dzz -0.8293 -1.3794 -0.8691 -0.0000 0.0000
14 F :fxxz -0.0205 -0.0172 0.1005 -0.3500 -0.2235
15 F :fyyz -0.0205 -0.0172 0.1005 0.3500 0.2235
16 F :fzzz -0.0243 -0.3212 0.4612 -0.0000 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
2 F :px 0.0080 -0.8542 0.9114 4.5779 0.0000 -1.8256 3.9336
3 F :px 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
4 F :dxz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
5 F :dxz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
6 F :fxxx 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
7 F :fxyy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
8 F :fxzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
Orbital 8
1 F :px 0.7952
2 F :px -1.9667
3 F :px -0.3070
4 F :dxz 0.1631
5 F :dxz 1.0510
6 F :fxxx 0.2650
7 F :fxyy 0.2650
8 F :fxzz -0.6391
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7724 -0.2245 -0.8105 -2.4983 0.0000 -0.0730 -0.4606
2 F :py 0.0080 -0.8542 0.9114 4.5779 -0.0000 -1.8256 3.9336
3 F :py 0.1063 1.6009 -0.5620 0.1864 -0.0000 0.6276 -0.2249
4 F :dyz 0.0027 0.0145 -0.0182 0.0097 -0.0000 0.6386 0.5366
5 F :dyz 0.0022 -0.0514 1.2010 -0.7132 0.0000 -0.6806 -0.8058
6 F :fxxy 0.0007 0.0570 -0.0742 -0.2956 0.4431 0.3081 -0.5467
7 F :fyyy 0.0007 0.0570 -0.0742 -0.2956 -0.1477 0.3081 -0.5467
8 F :fyzz 0.0010 0.0632 -0.1047 -0.3326 0.0000 0.4706 -0.3970
Orbital 8
1 F :py 0.7952
2 F :py -1.9667
3 F :py -0.3070
4 F :dyz 0.1631
5 F :dyz 1.0510
6 F :fxxy 0.2650
7 F :fyyy 0.2650
8 F :fyzz -0.6391
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0044 -0.4054 -0.7256
2 F :dxy 0.8184 0.0762 0.5337
3 F :fxyz 0.0040 0.7000 -0.4469
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:07:58 2019
Host name : nazare090.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -198.9247470283006862
Iter. 1: Coupled cluster CC2 energy : -198.9247197450040403
Iter. 2: Coupled cluster CC2 energy : -198.9268744578994301
Iter. 3: Coupled cluster CC2 energy : -198.9270203272260176
Iter. 4: Coupled cluster CC2 energy : -198.9269892413443586
Iter. 5: Coupled cluster CC2 energy : -198.9269896907308635
Iter. 6: Coupled cluster CC2 energy : -198.9269901571864523
Iter. 7: Coupled cluster CC2 energy : -198.9269901992339271
Iter. 8: Coupled cluster CC2 energy : -198.9269901922730526
CC2 energy converged to within 0.10D-07 is -198.926990192273
Final 2-norm of the CC vector function: 5.00416843D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total MP2 energy: -198.9247470283
Total CC2 energy: -198.9269901923
+--------------------------------------------+
! 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: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0149722366 27.6187994914
2 1.1012768786 29.9672682663
3 1.2060630005 32.8186436870
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.912017955714163
@@ 1 2 -197.825713313629649
@@ 1 3 -197.720927191809182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6383 %
Double Excitation Contribution : 2.3617 %
||T1||/||T2|| : 6.4298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.694047 |
| 7 7 | 1 1 | 89 | | -0.694047 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.031524 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.031524 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038633 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.038633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8396 %
Double Excitation Contribution : 3.1604 %
||T1||/||T2|| : 5.5355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.221670 |
| 6 6 | 1 1 | 82 | | 0.650128 |
| 7 7 | 1 1 | 89 | | 0.650128 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.038432 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.062386 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.038432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196814
Printed all double excitations greater than 0.035555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0795 %
Double Excitation Contribution : 2.9205 %
||T1||/||T2|| : 5.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.940870 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.044977 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.044977 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.046989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.034179
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9466951016 25.7608841388
2 0.9875858194 26.8735771708
3 1.1486983980 31.2576734490
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.980295090691243
@@ 1 2 -197.939404372918688
@@ 1 3 -197.778291794286190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3419 %
Double Excitation Contribution (+/-): 0.3071 % / 0.3510 %
||T1||/||T2|| : 12.2862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.666092 |
| 7 7 | 1 1 | 89 | | 0.666092 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.2531 % / 0.5731 %
||T1||/||T2|| : 10.9560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.692766 |
| 7 7 | 1 1 | 89 | | 0.692766 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.030703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.018179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0224 %
Double Excitation Contribution (+/-): 0.3239 % / 0.6537 %
||T1||/||T2|| : 10.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.957133 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022299 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022299 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019775
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6148722944 16.7315262425
2 0.9418028024 25.6277579051
3 1.2065455635 32.8317748940
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.312117897891966
@@ 2 2 -197.985187389912312
@@ 2 3 -197.720444628818967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2064 %
Double Excitation Contribution : 2.7936 %
||T1||/||T2|| : 5.8988
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 | 52 | | 0.957660 |
| 5 6 | 2 1 | 53 | | -0.208466 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.040544 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047108 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.041880 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.042395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3746 %
Double Excitation Contribution : 2.6254 %
||T1||/||T2|| : 6.0901
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 | 52 | | 0.201065 |
| 5 6 | 2 1 | 53 | | 0.949776 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.046979 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.039654 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.038396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8236 %
Double Excitation Contribution : 4.1764 %
||T1||/||T2|| : 4.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.969078 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.051824 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.044525 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.053504 |
| 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | -0.041726 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.056439 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.046308 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.067202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040872
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5703970201 15.5212924652
2 0.8987312835 24.4557222578
3 1.1713891804 31.8751210479
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.356593172208193
@@ 2 2 -198.028258908738849
@@ 2 3 -197.755601011851013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2887 % / 0.6122 %
||T1||/||T2|| : 10.4884
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 | 52 | | 0.941952 |
| 5 6 | 2 1 | 53 | | -0.289254 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023824 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1041 %
Double Excitation Contribution (+/-): 0.2779 % / 0.6179 %
||T1||/||T2|| : 10.5178
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 | 52 | | 0.281570 |
| 5 6 | 2 1 | 53 | | 0.935017 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.020090 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.021344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6831 %
Double Excitation Contribution (+/-): 0.4219 % / 0.8950 %
||T1||/||T2|| : 8.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.944683 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.024349 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029703 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.025662 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022951
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6148722944 16.7315262425
2 0.9418028024 25.6277579051
3 1.2065455635 32.8317748940
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.312117897891966
@@ 3 2 -197.985187389912312
@@ 3 3 -197.720444628818967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2064 %
Double Excitation Contribution : 2.7936 %
||T1||/||T2|| : 5.8988
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 | 55 | | 0.957660 |
| 5 7 | 2 1 | 56 | | -0.208466 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.040544 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.041880 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047108 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.042395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197187
Printed all double excitations greater than 0.033428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3746 %
Double Excitation Contribution : 2.6254 %
||T1||/||T2|| : 6.0901
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 | 55 | | 0.201065 |
| 5 7 | 2 1 | 56 | | 0.949776 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.039654 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.046979 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.038396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.197357
Printed all double excitations greater than 0.032406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8236 %
Double Excitation Contribution : 4.1764 %
||T1||/||T2|| : 4.7900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.969078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.053504 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.044525 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.051824 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.067202 |
| 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | -0.041726 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.046308 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.056439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195779
Printed all double excitations greater than 0.040872
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5703970201 15.5212924652
2 0.8987312835 24.4557222578
3 1.1713891804 31.8751210479
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.356593172208193
@@ 3 2 -198.028258908738849
@@ 3 3 -197.755601011851013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0992 %
Double Excitation Contribution (+/-): 0.2887 % / 0.6122 %
||T1||/||T2|| : 10.4884
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 | 55 | | 0.941952 |
| 5 7 | 2 1 | 56 | | -0.289254 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023824 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199097
Printed all double excitations greater than 0.018983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1041 %
Double Excitation Contribution (+/-): 0.2779 % / 0.6179 %
||T1||/||T2|| : 10.5178
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 | 55 | | 0.281570 |
| 5 7 | 2 1 | 56 | | 0.935017 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.021344 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.020090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6831 %
Double Excitation Contribution (+/-): 0.4219 % / 0.8950 %
||T1||/||T2|| : 8.6566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.944683 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.024349 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029703 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032111 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.198679
Printed all double excitations greater than 0.022951
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0110689494 27.5125856453
2 1.0149724468 27.6188052130
3 1.3007835198 35.3961201306
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.915921242856683
@@ 4 2 -197.912017745452232
@@ 4 3 -197.626206672495869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4429 %
Double Excitation Contribution : 2.5571 %
||T1||/||T2|| : 6.1731
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 | 37 | | -0.691888 |
| 7 6 | 1 1 | 30 | | 0.691904 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.034741 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.034741 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.034741 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.034741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197426
Printed all double excitations greater than 0.031982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2660 %
Double Excitation Contribution : 2.7340 %
||T1||/||T2|| : 5.9646
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 | 37 | | 0.692728 |
| 7 6 | 1 1 | 30 | | 0.692716 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.036711 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.040402 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.036712 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.040404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8735 %
Double Excitation Contribution : 4.1265 %
||T1||/||T2|| : 4.8201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.688779 |
| 3 2 | 1 1 | 10 | | 0.688804 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.048944 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.048945 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043985 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040628
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9875856007 26.8735712218
2 1.0120907102 27.5403891699
3 1.2875892747 35.0370864580
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.939404591537681
@@ 4 2 -197.914899482097468
@@ 4 3 -197.639400917591786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1738 %
Double Excitation Contribution (+/-): 0.2531 % / 0.5731 %
||T1||/||T2|| : 10.9559
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 | 37 | | 0.692769 |
| 7 6 | 1 1 | 30 | | 0.692764 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005332 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.005018 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005136 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006938 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004988 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005332 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006938 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004987 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005136 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003998 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.004032 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004426 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005514 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.005018 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005514 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003998 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.004032 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004426 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003965 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004382 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007169 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004200 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.005445 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.005446 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007169 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004200 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008470 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012111 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011783 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005146 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014439 |
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.004645 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004894 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005814 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008356 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007428 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009332 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004010 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012111 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011783 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005146 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004525 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008725 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.004105 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012959 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008470 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005814 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008356 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.007428 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009333 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (+) 7449 | -0.003704 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005081 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012959 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016264 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004010 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004525 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008725 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.004105 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (+) 8114 | -0.003704 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005081 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014439 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016265 |
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.004645 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004894 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007980 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010296 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008802 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004749 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008431 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007407 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.003869 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.006012 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.004446 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006514 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | -0.003686 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.005009 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006310 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004224 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007307 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.003869 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.006011 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.004446 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006514 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | -0.003686 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.005009 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004253 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014269 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014473 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004229 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008431 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007407 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004253 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014269 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014473 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007307 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006310 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004224 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010296 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008802 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004229 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007980 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004749 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.003860 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.004371 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.003860 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.004371 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004109 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199172
Printed all double excitations greater than 0.003636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.2756 % / 0.6521 %
||T1||/||T2|| : 10.3340
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 | 37 | | -0.697868 |
| 7 6 | 1 1 | 30 | | 0.697872 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.019390 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.019391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5484 %
Double Excitation Contribution (+/-): 0.4626 % / 0.9891 %
||T1||/||T2|| : 8.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.692478 |
| 3 2 | 1 1 | 10 | | 0.692491 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.024260 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.024260 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.024975 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.024976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024097
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8103695778 22.0512779345
2 0.8538527703 23.2345157902
3 1.0747253817 29.2447652824
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.116620614439398
@@ 5 2 -198.073137422014440
@@ 5 3 -197.852264810544568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3478 %
Double Excitation Contribution : 2.6522 %
||T1||/||T2|| : 6.0585
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 | 83 | | 0.696274 |
| 3 7 | 1 1 | 90 | | -0.696274 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.032695 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051108 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.033601 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.051108 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.032695 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.033601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9865 %
Double Excitation Contribution : 3.0135 %
||T1||/||T2|| : 5.6731
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 | 83 | | 0.687579 |
| 3 7 | 1 1 | 90 | | 0.687579 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052250 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042057 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042057 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9230 %
Double Excitation Contribution : 3.0770 %
||T1||/||T2|| : 5.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.963165 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.066309 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.041200 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.041200 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.041077 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.049409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035083
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7598573825 20.6767711812
2 0.7909610222 21.5231442701
3 1.0187907575 27.7227067332
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.167132809727946
@@ 5 2 -198.136029170077251
@@ 5 3 -197.908199434725532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2345 %
Double Excitation Contribution (+/-): 0.2883 % / 0.4772 %
||T1||/||T2|| : 11.3860
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 | 83 | | 0.695203 |
| 3 7 | 1 1 | 90 | | 0.695203 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018127 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1256 %
Double Excitation Contribution (+/-): 0.2773 % / 0.5971 %
||T1||/||T2|| : 10.6474
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 | 83 | | -0.701235 |
| 3 7 | 1 1 | 90 | | 0.701235 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020378 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.018956 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020378 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1110 %
Double Excitation Contribution (+/-): 0.3103 % / 0.5787 %
||T1||/||T2|| : 10.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.940863 |
| 5 1 | 2 3 | 30 | | -0.285176 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.018858 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.020554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018858
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7072570932 19.2454444971
2 0.8821100683 24.0034359834
3 1.1029533716 30.0128879607
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.219733099117803
@@ 6 2 -198.044880123994147
@@ 6 3 -197.824036820658392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1317 %
Double Excitation Contribution : 2.8683 %
||T1||/||T2|| : 5.8192
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 | 53 | | 0.976321 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.042967 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.041973 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.042059 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036705 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.053818 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9608 %
Double Excitation Contribution : 3.0392 %
||T1||/||T2|| : 5.6484
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 | 54 | | 0.968767 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.041798 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.059150 |
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | 0.036749 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.049510 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041160 |
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9899 %
Double Excitation Contribution : 4.0101 %
||T1||/||T2|| : 4.8926
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 | 22 | | 0.937437 |
| 5 2 | 2 1 | 23 | | -0.237942 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.066716 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.045013 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.054254 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047919 |
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.040775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040050
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 22
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6885237626 18.7356846418
2 0.8725345768 23.7428736055
3 1.0641149388 28.9560404425
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.238466429673309
@@ 6 2 -198.054455615482681
@@ 6 3 -197.862875253500277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.3092 % / 0.6319 %
||T1||/||T2|| : 10.2596
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 | 53 | | 0.988059 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.021298 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.021097 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.020674 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024503 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.021934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0151 %
Double Excitation Contribution (+/-): 0.3024 % / 0.6825 %
||T1||/||T2|| : 10.0265
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 | 54 | | 0.979271 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.020828 |
| 6 1 1 1 | 3 6 2 3 | 10 32 | (+) 8646 | 0.019888 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.027575 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.021859 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024765 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6881 %
Double Excitation Contribution (+/-): 0.4189 % / 0.8930 %
||T1||/||T2|| : 8.6732
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 | 22 | | 0.914756 |
| 5 2 | 2 1 | 23 | | -0.329132 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029585 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.032686 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.025604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022908
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7072570932 19.2454444971
2 0.8821100683 24.0034359834
3 1.1029533716 30.0128879607
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.219733099117803
@@ 7 2 -198.044880123994147
@@ 7 3 -197.824036820658392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1317 %
Double Excitation Contribution : 2.8683 %
||T1||/||T2|| : 5.8192
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 | 56 | | 0.976321 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.042967 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.041973 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043835 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.053818 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036705 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.042059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197111
Printed all double excitations greater than 0.033872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9608 %
Double Excitation Contribution : 3.0392 %
||T1||/||T2|| : 5.6484
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 | 57 | | 0.968767 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.041798 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.049510 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.059150 |
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | 0.036749 |
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036015 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.196937
Printed all double excitations greater than 0.034866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9899 %
Double Excitation Contribution : 4.0101 %
||T1||/||T2|| : 4.8926
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 | 25 | | 0.937437 |
| 5 3 | 2 1 | 26 | | -0.237942 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.066716 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.045013 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.054254 |
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.040775 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195949
Printed all double excitations greater than 0.040050
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6885237626 18.7356846418
2 0.8725345768 23.7428736055
3 1.0641149388 28.9560404425
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.238466429673309
@@ 7 2 -198.054455615482681
@@ 7 3 -197.862875253500277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0589 %
Double Excitation Contribution (+/-): 0.3092 % / 0.6319 %
||T1||/||T2|| : 10.2596
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 | 56 | | 0.988059 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.021298 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.021097 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.021934 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024503 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.020674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0151 %
Double Excitation Contribution (+/-): 0.3024 % / 0.6825 %
||T1||/||T2|| : 10.0265
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 | 57 | | 0.979271 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.020828 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.021859 |
| 8 1 2 1 | 2 10 1 3 | 23 36 | (+) 11855 | 0.019888 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024765 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.027575 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6881 %
Double Excitation Contribution (+/-): 0.4189 % / 0.8930 %
||T1||/||T2|| : 8.6732
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 | 25 | | 0.914756 |
| 5 3 | 2 1 | 26 | | -0.329132 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029585 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.032686 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.025604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022908
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8103694106 22.0512733836
2 0.8123096528 22.1040700610
3 1.5055410514 40.9678559923
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.116620781680325
@@ 8 2 -198.114680539428946
@@ 8 3 -197.421449140917844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3479 %
Double Excitation Contribution : 2.6521 %
||T1||/||T2|| : 6.0585
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 | 37 | | 0.696245 |
| 3 6 | 1 1 | 30 | | 0.696303 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.035108 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.035104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4346 %
Double Excitation Contribution : 2.5654 %
||T1||/||T2|| : 6.1629
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 | 37 | | -0.696338 |
| 3 6 | 1 1 | 30 | | 0.696385 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.034843 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.034841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197418
Printed all double excitations greater than 0.032033
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.9679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8158 %
Double Excitation Contribution : 4.1842 %
||T1||/||T2|| : 4.7853
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 | 17 | | 0.691097 |
| 7 2 | 1 1 | 10 | | 0.690998 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.048423 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.048429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040911
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7909634050 21.5232091084
2 0.8137760080 22.1439716158
3 1.4923190742 40.6080676929
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.136026787313540
@@ 8 2 -198.113214184227701
@@ 8 3 -197.434671118035453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1257 %
Double Excitation Contribution (+/-): 0.2773 % / 0.5970 %
||T1||/||T2|| : 10.6480
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 | 37 | | 0.701238 |
| 3 6 | 1 1 | 30 | | 0.701231 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006294 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005232 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.005232 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.006294 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006854 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006854 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015235 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.015235 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005901 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005532 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005900 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005531 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004383 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004383 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005948 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007352 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009043 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009043 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007352 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007606 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007606 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014940 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004798 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009149 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007521 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007805 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.009291 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007521 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007805 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003836 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007711 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009149 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004014 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004632 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009291 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004961 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003825 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004442 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004633 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003836 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007381 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003825 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004442 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007380 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004961 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004097 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004619 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004736 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015048 |
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003862 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005383 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005145 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007273 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005085 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005414 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.004445 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005704 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004627 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004879 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004207 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004969 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.003762 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007363 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004815 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003965 |
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003773 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.004097 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.004619 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004736 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015048 |
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.003862 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005383 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007273 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005085 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005145 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004445 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005704 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004627 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005414 |
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003773 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004207 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004969 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003965 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004879 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.003762 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004815 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005948 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007711 |
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003761 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011766 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014940 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.014945 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004798 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | 0.003783 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005006 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008933 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006957 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007517 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004015 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004407 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011766 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007169 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006176 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012310 |
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003761 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005006 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008933 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006957 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007517 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004876 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012310 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016904 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004407 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007169 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004876 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.014946 |
| 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | 0.003783 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016904 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.003740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0555 %
Double Excitation Contribution (+/-): 0.2979 % / 0.6466 %
||T1||/||T2|| : 10.2410
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 | 37 | | -0.702156 |
| 3 6 | 1 1 | 30 | | 0.702157 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.006392 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005306 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005306 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.006392 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006964 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.006964 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.015519 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.015519 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.006283 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005925 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.006284 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005925 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004438 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004438 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006201 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007510 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009270 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009270 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007510 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007730 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007730 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015732 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.005455 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009319 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.008020 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.008092 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011284 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.008021 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.008092 |
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004073 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007863 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009319 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004726 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005032 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011284 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005054 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004514 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.004057 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005032 |
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004073 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.008799 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004514 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004057 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008799 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005054 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.004163 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.004723 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004813 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015338 |
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | 0.003914 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005439 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005147 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007400 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005147 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004674 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.004510 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.005779 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004674 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004928 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004362 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004928 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.003913 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.007613 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005906 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | -0.004163 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.004723 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004813 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.015338 |
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.003914 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005439 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007400 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005147 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005147 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.004510 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005779 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004674 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004674 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004362 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004928 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004928 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.005906 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006200 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007863 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011945 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015732 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015601 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005455 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005083 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009060 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007050 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007620 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004727 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004450 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011945 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007259 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006244 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.014429 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005083 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009060 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007050 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007621 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004924 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.014429 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017312 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004450 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007259 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004924 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.015601 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.017312 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.003887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5339 %
Double Excitation Contribution (+/-): 0.4605 % / 1.0056 %
||T1||/||T2|| : 8.1981
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 | 17 | | 0.699790 |
| 7 2 | 1 1 | 10 | | 0.699772 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.024462 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.024464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024217
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -198.9269901922730526
Iter. 1: Coupled cluster CCSD energy : -198.9266072333001034
Iter. 2: Coupled cluster CCSD energy : -198.9312227659223140
Iter. 3: Coupled cluster CCSD energy : -198.9314295569104445
Iter. 4: Coupled cluster CCSD energy : -198.9314432576233855
Iter. 5: Coupled cluster CCSD energy : -198.9314564454305412
Iter. 6: Coupled cluster CCSD energy : -198.9314555523430101
Iter. 7: Coupled cluster CCSD energy : -198.9314552727827277
Iter. 8: Coupled cluster CCSD energy : -198.9314551953444266
Iter. 9: Coupled cluster CCSD energy : -198.9314551807833595
Iter. 10: Coupled cluster CCSD energy : -198.9314551792922430
CCSD energy converged to within 0.10D-07 is -198.931455179292
Final 2-norm of the CC vector function: 1.19193756D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.9269901923
Total CCSD energy: -198.9314551793
+--------------------------------------------+
! 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: 20587
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 1.0153678071 27.6295635146
2 1.1070903441 30.1254607072
3 1.2081243965 32.8747371263
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.916087372150514
@@ 1 2 -197.824364835236167
@@ 1 3 -197.723330782801156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3174 %
Double Excitation Contribution : 2.6826 %
||T1||/||T2|| : 6.0231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.691159 |
| 7 7 | 1 1 | 89 | | -0.691159 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.036142 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.036142 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.043101 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.043101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197299
Printed all double excitations greater than 0.032757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5785 %
Double Excitation Contribution : 3.4215 %
||T1||/||T2|| : 5.3129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.254879 |
| 6 6 | 1 1 | 82 | | 0.641931 |
| 7 7 | 1 1 | 89 | | 0.641931 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040210 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.057017 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.196549
Printed all double excitations greater than 0.036995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8339 %
Double Excitation Contribution : 3.1661 %
||T1||/||T2|| : 5.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.928757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.037938 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.042432 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.042432 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.051789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.196808
Printed all double excitations greater than 0.035587
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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 0.9466601531 25.7599331410
2 0.9886470580 26.9024549429
3 1.1490834775 31.2681519947
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.984795026239027
@@ 1 2 -197.942808121305831
@@ 1 3 -197.782371701822541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.2959 % / 0.3408 %
||T1||/||T2|| : 12.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.662963 |
| 7 7 | 1 1 | 89 | | 0.662963 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.025112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1901 %
Double Excitation Contribution (+/-): 0.2011 % / 0.6088 %
||T1||/||T2|| : 11.0665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.690498 |
| 7 7 | 1 1 | 89 | | 0.690498 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.017999
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0216 %
Double Excitation Contribution (+/-): 0.2611 % / 0.7173 %
||T1||/||T2|| : 10.0603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.955187 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022003 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022003 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.030778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.199019
Printed all double excitations greater than 0.019783
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.6190024348 16.8439130804
2 0.9416414868 25.6233682862
3 1.2087033789 32.8904920399
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.312452744486706
@@ 2 2 -197.989813692462235
@@ 2 3 -197.722751800363795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1102 %
Double Excitation Contribution : 2.8898 %
||T1||/||T2|| : 5.7970
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 | 52 | | 0.954407 |
| 5 6 | 2 1 | 53 | | -0.218007 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046280 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.047749 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.038105 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.041257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution : 3.0718 %
||T1||/||T2|| : 5.6173
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 | 52 | | 0.211912 |
| 5 6 | 2 1 | 53 | | 0.944088 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.053939 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.040779 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.041896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3166 %
Double Excitation Contribution : 4.6834 %
||T1||/||T2|| : 4.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.963664 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.055490 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052999 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.044440 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063589 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.045215 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.075242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043282
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5728720801 15.5886422760
2 0.8974418383 24.4206346679
3 1.1716998105 31.8835737231
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.358583099148404
@@ 2 2 -198.034013341000446
@@ 2 3 -197.759755368761859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1233 %
Double Excitation Contribution (+/-): 0.2306 % / 0.6460 %
||T1||/||T2|| : 10.6333
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 | 52 | | 0.937168 |
| 5 6 | 2 1 | 53 | | -0.302100 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.025031 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.021088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0198 %
Double Excitation Contribution (+/-): 0.2363 % / 0.7440 %
||T1||/||T2|| : 10.0506
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 | 52 | | 0.296601 |
| 5 6 | 2 1 | 53 | | 0.928287 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5824 %
Double Excitation Contribution (+/-): 0.3585 % / 1.0591 %
||T1||/||T2|| : 8.3392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937400 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.026461 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.027438 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.035277 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.6190024348 16.8439130804
2 0.9416414868 25.6233682862
3 1.2087033789 32.8904920399
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.312452744486734
@@ 3 2 -197.989813692462263
@@ 3 3 -197.722751800363795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1102 %
Double Excitation Contribution : 2.8898 %
||T1||/||T2|| : 5.7970
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 | 55 | | 0.954407 |
| 5 7 | 2 1 | 56 | | -0.218007 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046280 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.038105 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.047749 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.041257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9282 %
Double Excitation Contribution : 3.0718 %
||T1||/||T2|| : 5.6173
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 | 55 | | 0.211912 |
| 5 7 | 2 1 | 56 | | 0.944088 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.040779 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.053939 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.041896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035053
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3166 %
Double Excitation Contribution : 4.6834 %
||T1||/||T2|| : 4.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052999 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.055490 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.075242 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.044440 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.045215 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043282
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.5728720801 15.5886422760
2 0.8974418383 24.4206346679
3 1.1716998105 31.8835737231
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.358583099148404
@@ 3 2 -198.034013341000446
@@ 3 3 -197.759755368761859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1233 %
Double Excitation Contribution (+/-): 0.2306 % / 0.6460 %
||T1||/||T2|| : 10.6333
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 | 55 | | 0.937168 |
| 5 7 | 2 1 | 56 | | -0.302100 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.025031 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.021088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0198 %
Double Excitation Contribution (+/-): 0.2363 % / 0.7440 %
||T1||/||T2|| : 10.0506
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 | 55 | | 0.296601 |
| 5 7 | 2 1 | 56 | | 0.928287 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.022953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5824 %
Double Excitation Contribution (+/-): 0.3585 % / 1.0591 %
||T1||/||T2|| : 8.3392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937400 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.026461 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.027438 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.036700 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.035277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.198577
Printed all double excitations greater than 0.023812
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 1.0124002224 27.5488114253
2 1.0153678480 27.6295646254
3 1.3024540192 35.4415767319
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.919054956915829
@@ 4 2 -197.916087331327475
@@ 4 3 -197.629001160103940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2385 %
Double Excitation Contribution : 2.7615 %
||T1||/||T2|| : 5.9340
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 | 37 | | -0.689239 |
| 7 6 | 1 1 | 30 | | 0.689239 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037979 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.037979 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.037979 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.037979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197219
Printed all double excitations greater than 0.033236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8715 %
Double Excitation Contribution : 3.1285 %
||T1||/||T2|| : 5.5645
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 | 37 | | 0.689574 |
| 7 6 | 1 1 | 30 | | 0.689574 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.040452 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045550 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.040452 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.4416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0968 %
Double Excitation Contribution : 4.9032 %
||T1||/||T2|| : 4.4040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.684340 |
| 3 2 | 1 1 | 10 | | 0.684315 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.053358 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.053356 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.056583 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.044964 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.044966 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.056584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195035
Printed all double excitations greater than 0.044286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.9886469290 26.9024514334
2 1.0123934714 27.5486277206
3 1.2913625576 35.1397627088
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.942808250279228
@@ 4 2 -197.919061707939676
@@ 4 3 -197.640092621708163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1901 %
Double Excitation Contribution (+/-): 0.2011 % / 0.6088 %
||T1||/||T2|| : 11.0665
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 | 37 | | 0.690498 |
| 7 6 | 1 1 | 30 | | 0.690498 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005666 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004648 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005365 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005425 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004999 |
| 8 1 6 2 | 3 6 1 1 | 54 27 | (-) 1822 | 0.003666 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005666 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005425 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004999 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005365 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004517 |
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | -0.005083 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004534 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006059 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.004648 |
| 4 5 2 6 | 3 6 1 1 | 24 57 | (-) 3832 | 0.003666 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006059 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004517 |
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | 0.005083 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004534 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003928 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | 0.004261 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | 0.004060 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | 0.004060 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006140 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006140 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007856 |
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003668 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010206 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011887 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004230 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014359 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.003978 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005592 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009607 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.006517 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009194 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004358 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010206 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011887 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004230 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004333 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010245 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003796 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013821 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007856 |
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003668 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005592 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009607 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | 0.006517 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | -0.009194 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005849 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | -0.003885 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013821 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017706 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004358 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004333 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010245 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003796 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005849 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | 0.003885 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014359 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017706 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.003978 |
| 3 6 5 1 | 2 1 2 3 | 47 15 | (-) 9708 | -0.003717 |
| 7 2 1 5 | 1 2 3 2 | 15 47 | (-) 11852 | 0.003717 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | (-) 12504 | 0.003927 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | 0.003748 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (-) 12638 | 0.003927 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006775 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.010130 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008229 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004847 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007252 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006524 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.005474 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | 0.003600 |
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | -0.006288 |
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | 0.004824 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004414 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.003795 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006575 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.005474 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | 0.003600 |
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | -0.006288 |
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | 0.004824 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.004477 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.012717 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.014000 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004272 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007252 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006524 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.004477 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.012717 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.014000 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006575 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004414 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.003795 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.010130 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008229 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004272 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006775 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004847 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005248 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.003816 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005248 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.003816 |
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004161 |
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199188
Printed all double excitations greater than 0.003600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0459 %
Double Excitation Contribution (+/-): 0.2151 % / 0.7390 %
||T1||/||T2|| : 10.1889
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 | 37 | | -0.695783 |
| 7 6 | 1 1 | 30 | | 0.695783 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021581 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.1398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5289 %
Double Excitation Contribution (+/-): 0.3813 % / 1.0898 %
||T1||/||T2|| : 8.1838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.689863 |
| 3 2 | 1 1 | 10 | | 0.689863 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.028123 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.028122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198523
Printed all double excitations greater than 0.024258
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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 0.8117549548 22.0889759606
2 0.8592429271 23.3811894197
3 1.0782077105 29.3395242685
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.119700224447342
@@ 5 2 -198.072212252166338
@@ 5 3 -197.853247468796127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0977 %
Double Excitation Contribution : 2.9023 %
||T1||/||T2|| : 5.7840
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 | 83 | | 0.695044 |
| 3 7 | 1 1 | 90 | | -0.695044 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053334 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.042231 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.053334 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.042231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8580 %
Double Excitation Contribution : 3.1420 %
||T1||/||T2|| : 5.5522
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 | 83 | | 0.686953 |
| 3 7 | 1 1 | 90 | | 0.686953 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.052439 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.037155 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.039421 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.037155 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.052439 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.039421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196833
Printed all double excitations greater than 0.035451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6836 %
Double Excitation Contribution : 3.3164 %
||T1||/||T2|| : 5.3994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.959467 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.071067 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048644 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.047360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.196656
Printed all double excitations greater than 0.036422
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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 0.7602652039 20.6878685650
2 0.7924653628 21.5640794611
3 1.0188243843 27.7236217646
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.171189975384465
@@ 5 2 -198.138989816462299
@@ 5 3 -197.912630794957920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.2518 % / 0.4965 %
||T1||/||T2|| : 11.5168
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 | 83 | | 0.694634 |
| 3 7 | 1 1 | 90 | | 0.694634 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018721 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.2206 % / 0.6385 %
||T1||/||T2|| : 10.7425
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 | 83 | | -0.700872 |
| 3 7 | 1 1 | 90 | | 0.700872 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019468 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019316 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019468 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1076 %
Double Excitation Contribution (+/-): 0.2471 % / 0.6453 %
||T1||/||T2|| : 10.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.934761 |
| 5 1 | 2 3 | 30 | | -0.301711 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.022814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018893
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.7093742008 19.3030539276
2 0.8834423732 24.0396898443
3 1.1050478239 30.0698809078
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.222080978454898
@@ 6 2 -198.048012806100701
@@ 6 3 -197.826407355345452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8788 %
Double Excitation Contribution : 3.1212 %
||T1||/||T2|| : 5.5712
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 | 53 | | 0.974125 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.041511 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.044048 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.043224 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.036149 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.061006 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.043942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6244 %
Double Excitation Contribution : 3.3756 %
||T1||/||T2|| : 5.3502
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 | 54 | | 0.964479 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.039470 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.064253 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048454 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.041924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1919 %
Double Excitation Contribution : 4.8081 %
||T1||/||T2|| : 4.4495
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 | 22 | | 0.923920 |
| 5 2 | 2 1 | 23 | | -0.260888 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.074720 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.048270 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.074070 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.047558 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043855
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.6906488401 18.7935109418
2 0.8735497832 23.7704987776
3 1.0653116279 28.9886040107
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.240806339204056
@@ 6 2 -198.057905396077189
@@ 6 3 -197.866143551371778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0737 %
Double Excitation Contribution (+/-): 0.2543 % / 0.6719 %
||T1||/||T2|| : 10.3422
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 | 53 | | 0.987335 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.020841 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.023071 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.026696 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0105 %
Double Excitation Contribution (+/-): 0.2410 % / 0.7485 %
||T1||/||T2|| : 10.0030
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 | 54 | | 0.976956 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.019898 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029151 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024858 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5796 %
Double Excitation Contribution (+/-): 0.3357 % / 1.0848 %
||T1||/||T2|| : 8.3307
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 | 22 | | 0.902306 |
| 5 2 | 2 1 | 23 | | -0.351533 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.026538 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037820 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.024178 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.034801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023836
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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 0.7093742008 19.3030539276
2 0.8834423732 24.0396898443
3 1.1050478239 30.0698809078
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.222080978454898
@@ 7 2 -198.048012806100729
@@ 7 3 -197.826407355345452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8788 %
Double Excitation Contribution : 3.1212 %
||T1||/||T2|| : 5.5712
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 | 56 | | 0.974125 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.041511 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.044048 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.043942 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.061006 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.036149 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.043224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196854
Printed all double excitations greater than 0.035334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6244 %
Double Excitation Contribution : 3.3756 %
||T1||/||T2|| : 5.3502
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 | 57 | | 0.964479 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.039470 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048454 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.064253 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.041924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196595
Printed all double excitations greater than 0.036745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1919 %
Double Excitation Contribution : 4.8081 %
||T1||/||T2|| : 4.4495
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 | 25 | | 0.923920 |
| 5 3 | 2 1 | 26 | | -0.260888 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.074720 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.048270 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.074070 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.047558 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.047825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195133
Printed all double excitations greater than 0.043855
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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 0.6906488401 18.7935109418
2 0.8735497832 23.7704987776
3 1.0653116279 28.9886040107
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.240806339204084
@@ 7 2 -198.057905396077189
@@ 7 3 -197.866143551371806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0737 %
Double Excitation Contribution (+/-): 0.2543 % / 0.6719 %
||T1||/||T2|| : 10.3422
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 | 56 | | 0.987335 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.020841 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022709 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.026696 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.023071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0105 %
Double Excitation Contribution (+/-): 0.2410 % / 0.7485 %
||T1||/||T2|| : 10.0030
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 | 57 | | 0.976956 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.019898 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024858 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029151 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199008
Printed all double excitations greater than 0.019895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5796 %
Double Excitation Contribution (+/-): 0.3357 % / 1.0848 %
||T1||/||T2|| : 8.3307
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 | 25 | | 0.902306 |
| 5 3 | 2 1 | 26 | | -0.351533 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.026538 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037820 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.024178 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.034801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198574
Printed all double excitations greater than 0.023836
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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 0.8117549801 22.0889766482
2 0.8137953578 22.1444981506
3 1.5075052689 41.0213050719
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.119700199178340
@@ 8 2 -198.117659821446807
@@ 8 3 -197.423949910345556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0976 %
Double Excitation Contribution : 2.9024 %
||T1||/||T2|| : 5.7840
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 | 37 | | 0.695044 |
| 3 6 | 1 1 | 30 | | 0.695044 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.039320 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.039320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.197076
Printed all double excitations greater than 0.034073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2375 %
Double Excitation Contribution : 2.7625 %
||T1||/||T2|| : 5.9328
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 | 37 | | -0.695315 |
| 3 6 | 1 1 | 30 | | 0.695316 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.038696 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.038696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197218
Printed all double excitations greater than 0.033242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 41.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1994 %
Double Excitation Contribution : 4.8006 %
||T1||/||T2|| : 4.4531
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 | 17 | | 0.688447 |
| 7 2 | 1 1 | 10 | | 0.688360 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.052756 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.052763 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.051557 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.051564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043821
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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 0.7924659697 21.5640959752
2 0.8150994018 22.1799829924
3 1.4945401749 40.6685069154
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.138989209576920
@@ 8 2 -198.116355777465571
@@ 8 3 -197.436915004430460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1409 %
Double Excitation Contribution (+/-): 0.2206 % / 0.6384 %
||T1||/||T2|| : 10.7426
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 | 37 | | 0.700872 |
| 3 6 | 1 1 | 30 | | 0.700872 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018805 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0599 %
Double Excitation Contribution (+/-): 0.2426 % / 0.6974 %
||T1||/||T2|| : 10.2652
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 | 37 | | -0.701792 |
| 3 6 | 1 1 | 30 | | 0.701794 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.005988 |
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | -0.005197 |
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.005197 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.005987 |
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | 0.006880 |
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.006880 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.014978 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.014978 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005588 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005361 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.005588 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.005361 |
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004412 |
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004412 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.004599 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.004599 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.005914 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.008149 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008149 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.005913 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007065 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007065 |
| 5 6 1 7 | 1 2 1 1 | 1 38 | (-) 3553 | 0.004001 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.013244 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004843 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008673 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007011 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007027 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.011242 |
| 5 6 1 7 | 14 5 1 1 | 14 41 | (-) 3854 | -0.004001 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007011 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007027 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007263 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.008673 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004548 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005057 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011242 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005148 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005057 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.006875 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006875 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.005148 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.005015 |
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | -0.004002 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.013619 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005900 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005383 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.006100 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005383 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004960 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.005803 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006007 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.005063 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004960 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005472 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.005599 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005472 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.005253 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | -0.010471 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.009239 |
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003897 |
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003897 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.005015 |
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004002 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.013619 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005900 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006100 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005383 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005383 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005803 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.006007 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | -0.005063 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004960 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004960 |
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003897 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.005599 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005472 |
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003897 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.005472 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.009239 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007263 |
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003945 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011485 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013244 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016075 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004843 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.004392 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.010321 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.005897 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.006946 |
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004548 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004961 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011485 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.008186 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005237 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.015852 |
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003945 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004392 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.010321 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.005896 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.006946 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.005581 |
| 3 5 6 5 | 2 13 1 1 | 31 66 | (-) 16202 | -0.004001 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015852 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019111 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004961 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.008186 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.005581 |
| 8 6 1 6 | 2 1 3 1 | 8 82 | (-) 16867 | -0.004001 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016075 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019111 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.005237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.003878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 40.6685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4482 %
Double Excitation Contribution (+/-): 0.3707 % / 1.1812 %
||T1||/||T2|| : 7.9650
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 | 17 | | 0.699107 |
| 7 2 | 1 1 | 10 | | 0.698952 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.027198 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.027209 |
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.026542 |
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.026549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024914
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -198.9314551792922430
Iter. 1: Coupled cluster CC3 energy : -198.9423433485902706
Iter. 2: Coupled cluster CC3 energy : -198.9421313918245744
Iter. 3: Coupled cluster CC3 energy : -198.9422669322530624
Iter. 4: Coupled cluster CC3 energy : -198.9422854834178906
Iter. 5: Coupled cluster CC3 energy : -198.9422812316387024
Iter. 6: Coupled cluster CC3 energy : -198.9422814533842541
Iter. 7: Coupled cluster CC3 energy : -198.9422814804875088
Iter. 8: Coupled cluster CC3 energy : -198.9422814547131395
Iter. 9: Coupled cluster CC3 energy : -198.9422814543381435
CC3 energy converged to within 0.10D-07 is -198.942281454338
Final 2-norm of the CC vector function: 9.99850232D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.9314551793
Total CC3 energy: -198.9422814543
+--------------------------------------------+
! 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: 20587
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= 1.208124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0167858997 27.6681517767
2 1.1073757458 30.1332268839
3 1.2080396611 32.8724313593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.925495554611302
@@ 1 2 -197.834905708532773
@@ 1 3 -197.734241793228023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7002 %
Double Excitation Contribution : 3.2998 %
||T1||/||T2|| : 5.4134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688826 |
| 7 7 | 1 1 | 89 | | -0.688826 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3327 %
Double Excitation Contribution : 4.6673 %
||T1||/||T2|| : 4.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.250407 |
| 6 6 | 1 1 | 82 | | 0.638176 |
| 7 7 | 1 1 | 89 | | 0.638176 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0454 %
Double Excitation Contribution : 3.9546 %
||T1||/||T2|| : 4.9282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039773
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= 1.208040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016786 27.668148
2 1.107376 30.133222
3 1.208040 32.872427
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.734241947337125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7002 %
Double Excitation Contribution : 3.2998 %
||T1||/||T2|| : 5.4134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688826 |
| 7 7 | 1 1 | 89 | | -0.688826 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039289 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039289 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049117 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.049117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196672
Printed all double excitations greater than 0.036331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3327 %
Double Excitation Contribution : 4.6673 %
||T1||/||T2|| : 4.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.250407 |
| 6 6 | 1 1 | 82 | | 0.638176 |
| 7 7 | 1 1 | 89 | | 0.638176 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.047127 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068445 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.047127 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048547 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0454 %
Double Excitation Contribution : 3.9546 %
||T1||/||T2|| : 4.9282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.925798 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.042372 |
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.050949 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.050949 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | -0.056452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039773
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= 1.107376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016695 27.665674
2 1.107267 30.130273
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= 1.107267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016695 27.665669
2 1.107267 30.130267
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.835014486165619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7167 %
Double Excitation Contribution : 3.2833 %
||T1||/||T2|| : 5.4274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688885 |
| 7 7 | 1 1 | 89 | | -0.688885 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039207 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039207 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048940 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3719 %
Double Excitation Contribution : 4.6281 %
||T1||/||T2|| : 4.5395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | -0.250342 |
| 6 6 | 1 1 | 82 | | 0.638374 |
| 7 7 | 1 1 | 89 | | 0.638374 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046932 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.068107 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046932 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.048002 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.048002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.195317
Printed all double excitations greater than 0.043026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.016618 27.663579
Converged root to diff. 0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.925663588397896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7309 %
Double Excitation Contribution : 3.2691 %
||T1||/||T2|| : 5.4396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.688939 |
| 7 7 | 1 1 | 89 | | -0.688939 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | -0.039134 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | 0.039134 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.048794 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | 0.048794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196704
Printed all double excitations greater than 0.036162
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
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= 1.149083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9496154243 25.8403501613
2 0.9908558637 26.9625596036
3 1.1500904435 31.2955529335
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -197.992666030077118
@@ 1 2 -197.951425590648029
@@ 1 3 -197.792191010867668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2461 %
Double Excitation Contribution (+/-): 0.3614 % / 0.3924 %
||T1||/||T2|| : 11.4740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.662479 |
| 7 7 | 1 1 | 89 | | 0.662479 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.2396 % / 0.7272 %
||T1||/||T2|| : 10.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.689744 |
| 7 7 | 1 1 | 89 | | 0.689744 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.3257 % / 0.8788 %
||T1||/||T2|| : 9.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.954791 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 1.150090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949617 25.840406
2 0.990858 26.962619
3 1.150093 31.295619
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -197.792188569985598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2461 %
Double Excitation Contribution (+/-): 0.3614 % / 0.3924 %
||T1||/||T2|| : 11.4740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.662479 |
| 7 7 | 1 1 | 89 | | 0.662479 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0333 %
Double Excitation Contribution (+/-): 0.2396 % / 0.7272 %
||T1||/||T2|| : 10.1213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.689744 |
| 7 7 | 1 1 | 89 | | 0.689744 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.037188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199031
Printed all double excitations greater than 0.019665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7955 %
Double Excitation Contribution (+/-): 0.3257 % / 0.8788 %
||T1||/||T2|| : 9.0568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.954791 |
+-----------------------------------------------------------------------------+
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026022 |
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026022 |
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | 0.033923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021950
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= 0.990858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949423 25.835118
2 0.990686 26.957927
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= 0.990686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949423 25.835109
2 0.990685 26.957918
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -197.951596183724831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2505 %
Double Excitation Contribution (+/-): 0.3588 % / 0.3907 %
||T1||/||T2|| : 11.5075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.662510 |
| 7 7 | 1 1 | 89 | | 0.662510 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2382 % / 0.7227 %
||T1||/||T2|| : 10.1524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.689779 |
| 7 7 | 1 1 | 89 | | 0.689779 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.036974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.949380 25.833943
Converged root to diff. 0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -197.992901495738352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2515 %
Double Excitation Contribution (+/-): 0.3582 % / 0.3903 %
||T1||/||T2|| : 11.5155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.662517 |
| 7 7 | 1 1 | 89 | | 0.662517 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.029096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017303
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.208703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6210152681 16.8986850600
2 0.9406912149 25.5975100717
3 1.2082209846 32.8773654233
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.321266186257674
@@ 2 2 -198.001590239432943
@@ 2 3 -197.734060469707401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2408
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 | 52 | | 0.950322 |
| 5 6 | 2 1 | 53 | | -0.220814 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1995 %
Double Excitation Contribution : 3.8005 %
||T1||/||T2|| : 5.0312
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 | 52 | | 0.215068 |
| 5 6 | 2 1 | 53 | | 0.939525 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7237 %
Double Excitation Contribution : 6.2763 %
||T1||/||T2|| : 3.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.956218 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
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= 1.208221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621014 16.898662
2 0.940691 25.597509
3 1.208220 32.877347
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.734061160101305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2407
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 | 52 | | 0.950322 |
| 5 6 | 2 1 | 53 | | -0.220813 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052464 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.056440 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046814 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1995 %
Double Excitation Contribution : 3.8005 %
||T1||/||T2|| : 5.0312
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 | 52 | | 0.215065 |
| 5 6 | 2 1 | 53 | | 0.939526 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067382 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.052693 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7237 %
Double Excitation Contribution : 6.2763 %
||T1||/||T2|| : 3.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.956218 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.064924 |
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | -0.051868 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.059065 |
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | -0.051482 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.084900 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.066147 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.087179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
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= 0.940691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620707 16.890292
2 0.940788 25.600132
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.001493897353384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5310 %
Double Excitation Contribution : 3.4690 %
||T1||/||T2|| : 5.2751
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 | 52 | | 0.950723 |
| 5 6 | 2 1 | 53 | | -0.220174 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052065 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.055722 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.046072 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2514 %
Double Excitation Contribution : 3.7486 %
||T1||/||T2|| : 5.0672
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 | 52 | | 0.214040 |
| 5 6 | 2 1 | 53 | | 0.940036 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.066259 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.051650 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.045339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196216
Printed all double excitations greater than 0.038723
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620424 16.882602
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620424 16.882593
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -198.321857563176138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5755 %
Double Excitation Contribution : 3.4245 %
||T1||/||T2|| : 5.3105
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 | 52 | | 0.951118 |
| 5 6 | 2 1 | 53 | | -0.219571 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051650 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.054999 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.045328 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.044382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037011
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.171700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5750474019 15.6478357909
2 0.8968627329 24.4048764094
3 1.1713936382 31.8752423510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.367234052481791
@@ 2 2 -198.045418721406378
@@ 2 3 -197.770887816109166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9374 %
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
||T1||/||T2|| : 9.6491
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 | 52 | | 0.934419 |
| 5 6 | 2 1 | 53 | | -0.306730 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.302471 |
| 5 6 | 2 1 | 53 | | 0.924940 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937191 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028241
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= 1.171394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575047 15.647815
2 0.896862 24.404865
3 1.171393 31.875217
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -197.770888749283074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9374 %
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
||T1||/||T2|| : 9.6491
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 | 52 | | 0.934419 |
| 5 6 | 2 1 | 53 | | -0.306728 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029641 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020944 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.302468 |
| 5 6 | 2 1 | 53 | | 0.924941 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023877 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022559 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.937191 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | 0.031662 |
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.031847 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.050692 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.034108 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.042415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028241
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= 0.896862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574770 15.640298
2 0.896888 24.405556
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.045393738291125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9503 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7725 %
||T1||/||T2|| : 9.7091
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 | 52 | | 0.934787 |
| 5 6 | 2 1 | 53 | | -0.305913 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029278 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.020634 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7871 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9195 %
||T1||/||T2|| : 9.0249
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 | 52 | | 0.301237 |
| 5 6 | 2 1 | 53 | | 0.925449 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.023397 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.022057 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022026
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574526 15.633647
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574526 15.633635
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 -198.367755920953357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.2737 % / 0.7630 %
||T1||/||T2|| : 9.7703
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 | 52 | | 0.935141 |
| 5 6 | 2 1 | 53 | | -0.305132 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.028907 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.022708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
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= 1.208703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6210152681 16.8986850600
2 0.9406912149 25.5975100717
3 1.2082209846 32.8773654233
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.321266186257674
@@ 3 2 -198.001590239432943
@@ 3 3 -197.734060469707430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2408
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 | 55 | | 0.950322 |
| 5 7 | 2 1 | 56 | | -0.220814 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1995 %
Double Excitation Contribution : 3.8005 %
||T1||/||T2|| : 5.0312
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 | 55 | | 0.215068 |
| 5 7 | 2 1 | 56 | | 0.939525 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7237 %
Double Excitation Contribution : 6.2763 %
||T1||/||T2|| : 3.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.956218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
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= 1.208221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.621014 16.898662
2 0.940691 25.597509
3 1.208220 32.877347
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.734061160101305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4870 %
Double Excitation Contribution : 3.5130 %
||T1||/||T2|| : 5.2407
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 | 55 | | 0.950322 |
| 5 7 | 2 1 | 56 | | -0.220813 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052464 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046814 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.056440 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.037486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1995 %
Double Excitation Contribution : 3.8005 %
||T1||/||T2|| : 5.0312
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 | 55 | | 0.215065 |
| 5 7 | 2 1 | 56 | | 0.939526 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.052693 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067382 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196163
Printed all double excitations greater than 0.038990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7237 %
Double Excitation Contribution : 6.2763 %
||T1||/||T2|| : 3.8643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.956218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.059065 |
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | -0.051868 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.064924 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.087179 |
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | -0.051482 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.066147 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.084900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193622
Printed all double excitations greater than 0.050105
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= 0.940691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620707 16.890292
2 0.940788 25.600132
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.001493897353384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5310 %
Double Excitation Contribution : 3.4690 %
||T1||/||T2|| : 5.2751
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 | 55 | | 0.950723 |
| 5 7 | 2 1 | 56 | | -0.220174 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052065 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.046072 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.055722 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.196500
Printed all double excitations greater than 0.037251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2514 %
Double Excitation Contribution : 3.7486 %
||T1||/||T2|| : 5.0672
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 | 55 | | 0.214040 |
| 5 7 | 2 1 | 56 | | 0.940036 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.051650 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.066259 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.045339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.196216
Printed all double excitations greater than 0.038723
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620424 16.882602
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.620424
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.620424 16.882593
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -198.321857563176138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5755 %
Double Excitation Contribution : 3.4245 %
||T1||/||T2|| : 5.3105
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 | 55 | | 0.951118 |
| 5 7 | 2 1 | 56 | | -0.219571 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051650 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.045328 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.054999 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.044382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.196546
Printed all double excitations greater than 0.037011
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
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= 1.171700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5750474019 15.6478357909
2 0.8968627329 24.4048764094
3 1.1713936382 31.8752423510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.367234052481791
@@ 3 2 -198.045418721406378
@@ 3 3 -197.770887816109166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9374 %
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
||T1||/||T2|| : 9.6491
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 | 55 | | 0.934419 |
| 5 7 | 2 1 | 56 | | -0.306730 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.302471 |
| 5 7 | 2 1 | 56 | | 0.924940 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937191 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042416 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028241
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= 1.171394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.575047 15.647815
2 0.896862 24.404865
3 1.171393 31.875217
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -197.770888749283102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9374 %
Double Excitation Contribution (+/-): 0.2807 % / 0.7819 %
||T1||/||T2|| : 9.6491
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 | 55 | | 0.934419 |
| 5 7 | 2 1 | 56 | | -0.306728 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020944 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029641 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7691 %
Double Excitation Contribution (+/-): 0.2981 % / 0.9328 %
||T1||/||T2|| : 8.9578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.302468 |
| 5 7 | 2 1 | 56 | | 0.924941 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029449 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023877 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0061 %
Double Excitation Contribution (+/-): 0.4952 % / 1.4987 %
||T1||/||T2|| : 7.0110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.937191 |
+-----------------------------------------------------------------------------+
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | 0.031662 |
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.031847 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.042415 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | 0.034108 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.050692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.197996
Printed all double excitations greater than 0.028241
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= 0.896862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574770 15.640298
2 0.896888 24.405556
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.045393738291125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9503 %
Double Excitation Contribution (+/-): 0.2772 % / 0.7725 %
||T1||/||T2|| : 9.7091
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 | 55 | | 0.934787 |
| 5 7 | 2 1 | 56 | | -0.305913 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.020634 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029278 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198948
Printed all double excitations greater than 0.020491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7871 %
Double Excitation Contribution (+/-): 0.2934 % / 0.9195 %
||T1||/||T2|| : 9.0249
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 | 55 | | 0.301237 |
| 5 7 | 2 1 | 56 | | 0.925449 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028891 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.023397 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.022057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022026
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574526 15.633647
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.574526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.574526 15.633635
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 -198.367755920953357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.2737 % / 0.7630 %
||T1||/||T2|| : 9.7703
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 | 55 | | 0.935141 |
| 5 7 | 2 1 | 56 | | -0.305132 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.028907 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.022708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
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= 1.302454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0144871465 27.6055995208
2 1.0168801213 27.6707156762
3 1.2876802344 35.0395615989
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.927794307790009
@@ 4 2 -197.925401333037030
@@ 4 3 -197.654601219899149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6876 %
Double Excitation Contribution : 3.3124 %
||T1||/||T2|| : 5.4027
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 | 37 | | -0.687123 |
| 7 6 | 1 1 | 30 | | 0.687122 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043926 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043926 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043926 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196660
Printed all double excitations greater than 0.036400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0953 %
Double Excitation Contribution : 3.9047 %
||T1||/||T2|| : 4.9609
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 | 37 | | 0.686660 |
| 7 6 | 1 1 | 30 | | 0.686660 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046806 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051465 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046806 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1863 %
Double Excitation Contribution : 95.8137 %
||T1||/||T2|| : 0.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.143492 |
| 3 2 | 1 1 | 10 | | 0.143491 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.784984 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354442 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.040921
Printed all double excitations greater than 0.195769
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= 1.287680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014471 27.605165
2 1.016867 27.670346
3 1.288266 35.055493
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= 1.288266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014472 27.605189
2 1.016867 27.670368
3 1.288243 35.054868
Converged root to diff. 0.000023 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.654038727586595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6896 %
Double Excitation Contribution : 3.3104 %
||T1||/||T2|| : 5.4044
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 | 37 | | -0.687132 |
| 7 6 | 1 1 | 30 | | 0.687132 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043906 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043906 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043906 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196662
Printed all double excitations greater than 0.036389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0985 %
Double Excitation Contribution : 3.9015 %
||T1||/||T2|| : 4.9630
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 | 37 | | 0.686672 |
| 7 6 | 1 1 | 30 | | 0.686672 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046783 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.051444 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046783 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.051444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.196060
Printed all double excitations greater than 0.039505
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.5254 %
Double Excitation Contribution : 95.4746 %
||T1||/||T2|| : 0.2177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.149359 |
| 3 2 | 1 1 | 10 | | 0.149359 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.783075 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.354176 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.354176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.042546
Printed all double excitations greater than 0.195422
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= 1.016867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014179 27.597217
2 1.016617 27.663551
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= 1.016617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014179 27.597208
2 1.016617 27.663543
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.925664929963261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7260 %
Double Excitation Contribution : 3.2740 %
||T1||/||T2|| : 5.4354
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 | 37 | | -0.687278 |
| 7 6 | 1 1 | 30 | | 0.687278 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.6635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1550 %
Double Excitation Contribution : 3.8450 %
||T1||/||T2|| : 5.0008
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 | 37 | | 0.686885 |
| 7 6 | 1 1 | 30 | | 0.686885 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.046313 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.050996 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046313 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.050996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.196117
Printed all double excitations greater than 0.039217
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.014179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.014176 27.597121
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.928105899280126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7260 %
Double Excitation Contribution : 3.2740 %
||T1||/||T2|| : 5.4354
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 | 37 | | -0.687278 |
| 7 6 | 1 1 | 30 | | 0.687278 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.043467 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.043467 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.043467 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.043467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196699
Printed all double excitations greater than 0.036188
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
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= 1.291363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9910238268 26.9671301116
2 1.0142676823 27.5996275956
3 1.2400835170 33.7443890333
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -197.951257627561347
@@ 4 2 -197.928013772007489
@@ 4 3 -197.702197937345829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0274 %
Double Excitation Contribution (+/-): 0.2409 % / 0.7317 %
||T1||/||T2|| : 10.0906
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 | 37 | | 0.689717 |
| 7 6 | 1 1 | 30 | | 0.689717 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020573 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019724
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7868 %
Double Excitation Contribution (+/-): 0.2608 % / 0.9525 %
||T1||/||T2|| : 9.0236
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 | 37 | | -0.694750 |
| 7 6 | 1 1 | 30 | | 0.694749 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024578 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198783
Printed all double excitations greater than 0.022029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0508 %
Double Excitation Contribution (+/-): 1.3874 % / 96.5619 %
||T1||/||T2|| : 0.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.072274 |
| 3 2 | 1 1 | 10 | | 0.072274 |
| 6 7 | 1 1 | 37 | | -0.069535 |
| 7 6 | 1 1 | 30 | | 0.069535 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.797449 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.353111 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.353111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.028641
Printed all double excitations greater than 0.197939
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.240084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990964 26.965490
2 1.014216 27.598224
3 1.242325 33.805376
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.242325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990969 26.965630
2 1.014221 27.598364
3 1.242229 33.802763
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -197.700052726005509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0294 %
Double Excitation Contribution (+/-): 0.2404 % / 0.7302 %
||T1||/||T2|| : 10.1011
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 | 37 | | 0.689731 |
| 7 6 | 1 1 | 30 | | 0.689731 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020537 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7906 %
Double Excitation Contribution (+/-): 0.2602 % / 0.9492 %
||T1||/||T2|| : 9.0381
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 | 37 | | -0.694763 |
| 7 6 | 1 1 | 30 | | 0.694763 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024541 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0990 %
Double Excitation Contribution (+/-): 1.3901 % / 96.5110 %
||T1||/||T2|| : 0.1464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.074450 |
| 3 2 | 1 1 | 10 | | 0.074450 |
| 6 7 | 1 1 | 37 | | -0.068956 |
| 7 6 | 1 1 | 30 | | 0.068956 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.795954 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | 0.354265 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | 0.354265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.028976
Printed all double excitations greater than 0.197890
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= 1.014221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990710 26.958587
2 1.013995 27.592204
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= 1.013995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990709 26.958574
2 1.013994 27.592191
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -197.928287050868875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0383 %
Double Excitation Contribution (+/-): 0.2384 % / 0.7233 %
||T1||/||T2|| : 10.1481
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 | 37 | | 0.689776 |
| 7 6 | 1 1 | 30 | | 0.689776 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020351 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8072 %
Double Excitation Contribution (+/-): 0.2578 % / 0.9350 %
||T1||/||T2|| : 9.1013
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 | 37 | | -0.694831 |
| 7 6 | 1 1 | 30 | | 0.694831 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.024349 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.024349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021843
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990688 26.957994
Converged root to diff. 0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -197.951593376861865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2382 % / 0.7227 %
||T1||/||T2|| : 10.1524
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 | 37 | | 0.689780 |
| 7 6 | 1 1 | 30 | | 0.689780 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.020338 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
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= 1.078208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8136365363 22.1401763974
2 0.8612178574 23.4349300069
3 1.0790051591 29.3612239487
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.128644918006444
@@ 5 2 -198.081063596910411
@@ 5 3 -197.863276295242770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5178 %
Double Excitation Contribution : 3.4822 %
||T1||/||T2|| : 5.2647
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 | 83 | | 0.692906 |
| 3 7 | 1 1 | 90 | | -0.692906 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1737 %
Double Excitation Contribution : 3.8263 %
||T1||/||T2|| : 5.0134
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 | 83 | | 0.684600 |
| 3 7 | 1 1 | 90 | | 0.684600 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9223 %
Double Excitation Contribution : 4.0777 %
||T1||/||T2|| : 4.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.955680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040387
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= 1.079005
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813638 22.140210
2 0.861219 23.434974
3 1.079006 29.361257
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.863275070471389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5178 %
Double Excitation Contribution : 3.4822 %
||T1||/||T2|| : 5.2647
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 | 83 | | 0.692906 |
| 3 7 | 1 1 | 90 | | -0.692906 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059368 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.047012 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059368 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.047012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196487
Printed all double excitations greater than 0.037321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1737 %
Double Excitation Contribution : 3.8263 %
||T1||/||T2|| : 5.0134
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 | 83 | | 0.684600 |
| 3 7 | 1 1 | 90 | | 0.684600 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059132 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043089 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044392 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043089 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059132 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9223 %
Double Excitation Contribution : 4.0777 %
||T1||/||T2|| : 4.8501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.955680 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.077718 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.043462 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.043462 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054304 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.053407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040387
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= 0.861219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813411 22.134052
2 0.860909 23.426526
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= 0.860909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813411 22.134040
2 0.860908 23.426511
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.081373001994137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5490 %
Double Excitation Contribution : 3.4510 %
||T1||/||T2|| : 5.2893
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 | 83 | | 0.693020 |
| 3 7 | 1 1 | 90 | | -0.693020 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059029 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046732 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059029 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196519
Printed all double excitations greater than 0.037154
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2116 %
Double Excitation Contribution : 3.7884 %
||T1||/||T2|| : 5.0395
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 | 83 | | 0.684752 |
| 3 7 | 1 1 | 90 | | 0.684752 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058751 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.042728 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.044087 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.042728 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.058751 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.044087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196175
Printed all double excitations greater than 0.038928
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813366 22.132818
Converged root to diff. 0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.128915351470880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5554 %
Double Excitation Contribution : 3.4446 %
||T1||/||T2|| : 5.2945
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 | 83 | | 0.693044 |
| 3 7 | 1 1 | 90 | | -0.693044 |
+-----------------------------------------------------------------------------+
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.058958 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.046677 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.058958 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.046677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037119
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
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= 1.018824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7631213299 20.7655877073
2 0.7946921136 21.6246724323
3 1.0201438687 27.7595267605
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.179160124417734
@@ 5 2 -198.147589340720288
@@ 5 3 -197.922137585643952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1003 %
Double Excitation Contribution (+/-): 0.3032 % / 0.5965 %
||T1||/||T2|| : 10.4952
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 | 83 | | 0.694105 |
| 3 7 | 1 1 | 90 | | 0.694105 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.2671 % / 0.7699 %
||T1||/||T2|| : 9.7693
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 | 83 | | -0.700176 |
| 3 7 | 1 1 | 90 | | 0.700176 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7754 %
||T1||/||T2|| : 9.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.932948 |
| 5 1 | 2 3 | 30 | | -0.304028 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
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= 1.020144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.763124 20.765672
2 0.794695 21.624758
3 1.020146 27.759593
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -197.922135145066960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1003 %
Double Excitation Contribution (+/-): 0.3032 % / 0.5965 %
||T1||/||T2|| : 10.4952
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 | 83 | | 0.694105 |
| 3 7 | 1 1 | 90 | | 0.694105 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021790 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9631 %
Double Excitation Contribution (+/-): 0.2671 % / 0.7699 %
||T1||/||T2|| : 9.7693
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 | 83 | | -0.700176 |
| 3 7 | 1 1 | 90 | | 0.700176 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.022145 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022590 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.022145 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.3032 % / 0.7754 %
||T1||/||T2|| : 9.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 29 | | 0.932948 |
| 5 1 | 2 3 | 30 | | -0.304028 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.024736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
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= 0.794695
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762844 20.758048
2 0.794444 21.617913
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= 0.794444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762844 20.758034
2 0.794443 21.617898
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.147838289002266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1085 %
Double Excitation Contribution (+/-): 0.3004 % / 0.5911 %
||T1||/||T2|| : 10.5439
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 | 83 | | 0.694136 |
| 3 7 | 1 1 | 90 | | 0.694136 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021602 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2646 % / 0.7627 %
||T1||/||T2|| : 9.8154
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 | 83 | | -0.700213 |
| 3 7 | 1 1 | 90 | | 0.700213 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021984 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.022389 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021984 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020271
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.762844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.762810 20.757126
Converged root to diff. 0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.179471081221067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1095 %
Double Excitation Contribution (+/-): 0.3000 % / 0.5904 %
||T1||/||T2|| : 10.5499
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 | 83 | | 0.694140 |
| 3 7 | 1 1 | 90 | | 0.694140 |
+-----------------------------------------------------------------------------+
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.021582 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018873
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.105048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7110884317 19.3497005233
2 0.8851408559 24.0859079093
3 1.1041028380 30.0441665330
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.231193022599967
@@ 6 2 -198.057140598456442
@@ 6 3 -197.838178616304333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1901 %
Double Excitation Contribution : 3.8099 %
||T1||/||T2|| : 5.0247
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 | 53 | | 0.970871 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 54 | | 0.960411 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3208 %
Double Excitation Contribution : 6.6792 %
||T1||/||T2|| : 3.7379
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 | 22 | | 0.913414 |
| 5 2 | 2 1 | 23 | | -0.261058 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051688
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.104103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711087 19.349654
2 0.885139 24.085864
3 1.104102 30.044146
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.838179384224702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1901 %
Double Excitation Contribution : 3.8099 %
||T1||/||T2|| : 5.0247
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 | 53 | | 0.970871 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.045122 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049824 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048736 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041800 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070747 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 54 | | 0.960411 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042505 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073913 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.057486 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3208 %
Double Excitation Contribution : 6.6792 %
||T1||/||T2|| : 3.7379
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 | 22 | | 0.913414 |
| 5 2 | 2 1 | 23 | | -0.261058 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.085467 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.070736 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.104491 |
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.053889 |
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051688
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= 0.885139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710818 19.342346
2 0.884894 24.079192
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= 0.884894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710818 19.342335
2 0.884894 24.079182
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.057387764199632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2286 %
Double Excitation Contribution : 3.7714 %
||T1||/||T2|| : 5.0513
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 | 53 | | 0.971057 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044986 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049500 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048408 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041454 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.070141 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8503 %
Double Excitation Contribution : 4.1497 %
||T1||/||T2|| : 4.8061
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 | 54 | | 0.960643 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.042396 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.073324 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.056910 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.047025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040741
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710636 19.337390
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710636 19.337383
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.231645690481884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2561 %
Double Excitation Contribution : 3.7439 %
||T1||/||T2|| : 5.0705
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 | 53 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.044885 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.049268 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.048177 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.041211 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.069710 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.065312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929459580 18.8560187012
2 0.8759704917 23.8363696066
3 1.0645321629 28.9673936890
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.249335496288523
@@ 6 2 -198.066310962624158
@@ 6 3 -197.877749291422106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8643 %
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
||T1||/||T2|| : 9.3299
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 | 53 | | 0.986339 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.975736 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
||T1||/||T2|| : 7.0690
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 | 22 | | 0.898419 |
| 5 2 | 2 1 | 23 | | -0.354103 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692944 18.855958
2 0.875968 23.836308
3 1.064530 28.967344
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -197.877751122704097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8643 %
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
||T1||/||T2|| : 9.3299
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 | 53 | | 0.986339 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022657 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026275 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021483 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031211 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.975737 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033886 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023365 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029321 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
||T1||/||T2|| : 7.0690
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 | 22 | | 0.898420 |
| 5 2 | 2 1 | 23 | | -0.354103 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.029496 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.043787 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.035118 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
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= 0.875968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692688 18.849002
2 0.875728 23.829772
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= 0.875728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692687 18.848985
2 0.875727 23.829755
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.066554038463693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8742 %
Double Excitation Contribution (+/-): 0.3100 % / 0.8158 %
||T1||/||T2|| : 9.3714
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 | 53 | | 0.986389 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022599 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.026114 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021335 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030967 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2964 % / 0.9203 %
||T1||/||T2|| : 9.0105
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 | 54 | | 0.975796 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.033633 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023133 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.029081 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.024365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022061
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692475 18.843205
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692475 18.843191
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 -198.249806887348001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8830 %
Double Excitation Contribution (+/-): 0.3076 % / 0.8094 %
||T1||/||T2|| : 9.4089
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 | 53 | | 0.986431 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.022546 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025974 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | (-) 11515 | 0.021209 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.030744 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021137
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.105048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7110884317 19.3497005233
2 0.8851408559 24.0859079093
3 1.1041028380 30.0441665330
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.231193022599967
@@ 7 2 -198.057140598456442
@@ 7 3 -197.838178616304333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1901 %
Double Excitation Contribution : 3.8099 %
||T1||/||T2|| : 5.0247
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 | 56 | | 0.970871 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 57 | | 0.960411 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3208 %
Double Excitation Contribution : 6.6792 %
||T1||/||T2|| : 3.7379
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 | 25 | | 0.913414 |
| 5 3 | 2 1 | 26 | | -0.261058 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051688
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.104103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.711087 19.349654
2 0.885139 24.085864
3 1.104102 30.044146
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.838179384224702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1901 %
Double Excitation Contribution : 3.8099 %
||T1||/||T2|| : 5.0247
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 | 56 | | 0.970871 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.045122 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049824 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052584 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070747 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041800 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8036 %
Double Excitation Contribution : 4.1964 %
||T1||/||T2|| : 4.7781
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 | 57 | | 0.960411 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042505 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.057486 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073913 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195759
Printed all double excitations greater than 0.040970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3208 %
Double Excitation Contribution : 6.6792 %
||T1||/||T2|| : 3.7379
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 | 25 | | 0.913414 |
| 5 3 | 2 1 | 26 | | -0.261058 |
+-----------------------------------------------------------------------------+
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.085467 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.070736 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.104491 |
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.053889 |
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.057047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.193205
Printed all double excitations greater than 0.051688
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= 0.885139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710818 19.342346
2 0.884894 24.079192
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= 0.884894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710818 19.342335
2 0.884894 24.079182
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.057387764199632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2286 %
Double Excitation Contribution : 3.7714 %
||T1||/||T2|| : 5.0513
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 | 56 | | 0.971057 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044986 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049500 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052018 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.070141 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041454 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196192
Printed all double excitations greater than 0.038840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8503 %
Double Excitation Contribution : 4.1497 %
||T1||/||T2|| : 4.8061
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 | 57 | | 0.960643 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.042396 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.056910 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.073324 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.047025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040741
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710636 19.337390
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.710636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.710636 19.337383
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.231645690481884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2561 %
Double Excitation Contribution : 3.7439 %
||T1||/||T2|| : 5.0705
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 | 56 | | 0.971193 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.044885 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.049268 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051617 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.069710 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.041211 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.048177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.065312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929459580 18.8560187012
2 0.8759704917 23.8363696066
3 1.0645321629 28.9673936890
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.249335496288523
@@ 7 2 -198.066310962624158
@@ 7 3 -197.877749291422134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8643 %
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
||T1||/||T2|| : 9.3299
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 | 56 | | 0.986339 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.975736 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
||T1||/||T2|| : 7.0690
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 | 25 | | 0.898419 |
| 5 3 | 2 1 | 26 | | -0.354103 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.064532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692944 18.855958
2 0.875968 23.836308
3 1.064530 28.967344
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -197.877751122704126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8643 %
Double Excitation Contribution (+/-): 0.3127 % / 0.8230 %
||T1||/||T2|| : 9.3299
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 | 56 | | 0.986339 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022657 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026985 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031211 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021483 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198861
Printed all double excitations greater than 0.021314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7714 %
Double Excitation Contribution (+/-): 0.2993 % / 0.9292 %
||T1||/||T2|| : 8.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.975737 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023365 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029321 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033886 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0381 %
Double Excitation Contribution (+/-): 0.4422 % / 1.5197 %
||T1||/||T2|| : 7.0690
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 | 25 | | 0.898420 |
| 5 3 | 2 1 | 26 | | -0.354103 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.029496 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.043787 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.035118 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.048734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028013
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= 0.875968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692688 18.849002
2 0.875728 23.829772
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= 0.875728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692687 18.848985
2 0.875727 23.829755
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.066554038463693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8742 %
Double Excitation Contribution (+/-): 0.3100 % / 0.8158 %
||T1||/||T2|| : 9.3714
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 | 56 | | 0.986389 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022599 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026752 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030967 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021335 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.026114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7833 %
Double Excitation Contribution (+/-): 0.2964 % / 0.9203 %
||T1||/||T2|| : 9.0105
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 | 57 | | 0.975796 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023133 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.029081 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.033633 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.024365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022061
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692475 18.843205
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692475 18.843191
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 -198.249806887348001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8830 %
Double Excitation Contribution (+/-): 0.3076 % / 0.8094 %
||T1||/||T2|| : 9.4089
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 | 56 | | 0.986431 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.022546 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026539 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.030744 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | (-) 14717 | 0.021209 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198880
Printed all double excitations greater than 0.021137
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.507505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8142167958 22.1559660601
2 0.8163771721 22.2147528904
3 1.3696176573 37.2691922949
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.128064658559992
@@ 8 2 -198.125904282231431
@@ 8 3 -197.572663796989303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4431 %
Double Excitation Contribution : 3.5569 %
||T1||/||T2|| : 5.2071
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 | 37 | | 0.692630 |
| 3 6 | 1 1 | 30 | | 0.692630 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038520 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045730 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038520 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037720
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6095 %
Double Excitation Contribution : 3.3905 %
||T1||/||T2|| : 5.3380
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 | 37 | | -0.693003 |
| 3 6 | 1 1 | 30 | | 0.693003 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037413 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045186 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037413 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.045185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036827
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0550 %
Double Excitation Contribution : 99.9450 %
||T1||/||T2|| : 0.0235
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 | 37 | | 0.015398 |
| 3 6 | 1 1 | 30 | | 0.015398 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.612633 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.280697 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.612629 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.280696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.004691
Printed all double excitations greater than 0.199945
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.369618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814007 22.150251
2 0.816158 22.208784
3 1.376525 37.457147
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.376525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814020 22.150600
2 0.816171 22.209154
3 1.376193 37.448119
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.376193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.814019 22.150583
2 0.816171 22.209136
3 1.376209 37.448553
Converged root to diff. -0.000016 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.566072400737738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4691 %
Double Excitation Contribution : 3.5309 %
||T1||/||T2|| : 5.2270
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 | 37 | | 0.692726 |
| 3 6 | 1 1 | 30 | | 0.692726 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038243 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.045443 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.038243 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.045443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6343 %
Double Excitation Contribution : 3.3657 %
||T1||/||T2|| : 5.3583
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 | 37 | | -0.693094 |
| 3 6 | 1 1 | 30 | | 0.693094 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037135 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044895 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.037135 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.044895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196606
Printed all double excitations greater than 0.036692
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0551 %
Double Excitation Contribution : 99.9449 %
||T1||/||T2|| : 0.0235
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 | 37 | | 0.015404 |
| 3 6 | 1 1 | 30 | | 0.015404 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.610252 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | 7720 | 0.285056 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.610249 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | 12545 | 0.285055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.004696
Printed all double excitations greater than 0.199945
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= 0.816171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813370 22.132921
2 0.815494 22.190711
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= 0.815494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813369 22.132897
2 0.815493 22.190686
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.126788724685184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5551 %
Double Excitation Contribution : 3.4449 %
||T1||/||T2|| : 5.2942
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 | 37 | | 0.693043 |
| 3 6 | 1 1 | 30 | | 0.693043 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7161 %
Double Excitation Contribution : 3.2839 %
||T1||/||T2|| : 5.4269
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 | 37 | | -0.693393 |
| 3 6 | 1 1 | 30 | | 0.693393 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.043952 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.043952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196689
Printed all double excitations greater than 0.036243
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.813369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.813366 22.132822
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.128915188071176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5551 %
Double Excitation Contribution : 3.4449 %
||T1||/||T2|| : 5.2942
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 | 37 | | 0.693043 |
| 3 6 | 1 1 | 30 | | 0.693043 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.037343 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.044501 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.037343 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.044501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037121
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.494540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7953851264 21.6435302703
2 0.8177623986 22.2524468210
3 1.3073769313 35.5755359857
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.146896327902994
@@ 8 2 -198.124519055728086
@@ 8 3 -197.634904523007151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9380 %
Double Excitation Contribution (+/-): 0.2735 % / 0.7885 %
||T1||/||T2|| : 9.6521
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 | 37 | | 0.700079 |
| 3 6 | 1 1 | 30 | | 0.700079 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022030 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198935
Printed all double excitations greater than 0.020611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8233 %
Double Excitation Contribution (+/-): 0.3101 % / 0.8666 %
||T1||/||T2|| : 9.1641
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 | 37 | | -0.700897 |
| 3 6 | 1 1 | 30 | | 0.700892 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022425 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0443 %
Double Excitation Contribution (+/-): 25.6431 % / 74.3126 %
||T1||/||T2|| : 0.0210
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 | 37 | | 0.013571 |
| 2 7 | 3 1 | 39 | | -0.004613 |
| 3 6 | 1 1 | 30 | | -0.013571 |
| 3 6 | 3 1 | 32 | | 0.004613 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.433444 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.523083 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.218464 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.255771 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.523081 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.255775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.004208
Printed all double excitations greater than 0.199956
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.307377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795079 21.635202
2 0.817473 22.244584
3 1.317152 35.841526
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.317152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795107 21.635959
2 0.817502 22.245357
3 1.316670 35.828409
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.316670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.795105 21.635921
2 0.817500 22.245319
3 1.316694 35.829057
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -197.625587797885657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9487 %
Double Excitation Contribution (+/-): 0.2707 % / 0.7806 %
||T1||/||T2|| : 9.7015
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 | 37 | | 0.700121 |
| 3 6 | 1 1 | 30 | | 0.700121 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021838 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8360 %
Double Excitation Contribution (+/-): 0.3065 % / 0.8575 %
||T1||/||T2|| : 9.2147
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 | 37 | | -0.700943 |
| 3 6 | 1 1 | 30 | | 0.700942 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022226 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198833
Printed all double excitations greater than 0.021578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0453 %
Double Excitation Contribution (+/-): 25.4178 % / 74.5368 %
||T1||/||T2|| : 0.0213
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 | 37 | | 0.013674 |
| 2 7 | 3 1 | 39 | | -0.004651 |
| 3 6 | 1 1 | 30 | | -0.013674 |
| 3 6 | 3 1 | 32 | | 0.004651 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.428448 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.521055 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.222304 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.261033 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.521054 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.261033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.004259
Printed all double excitations greater than 0.199955
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= 0.817500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794469 21.618597
2 0.816902 22.229032
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= 0.816902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794468 21.618562
2 0.816901 22.228997
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.125380837488990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9718 %
Double Excitation Contribution (+/-): 0.2648 % / 0.7634 %
||T1||/||T2|| : 9.8111
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 | 37 | | 0.700209 |
| 3 6 | 1 1 | 30 | | 0.700209 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021428 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8635 %
Double Excitation Contribution (+/-): 0.2987 % / 0.8379 %
||T1||/||T2|| : 9.3267
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 | 37 | | -0.701045 |
| 3 6 | 1 1 | 30 | | 0.701045 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021797 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.021797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021322
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.794468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.794446 21.617962
Converged root to diff. 0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.147835935275566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9727 %
Double Excitation Contribution (+/-): 0.2646 % / 0.7628 %
||T1||/||T2|| : 9.8152
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 | 37 | | 0.700213 |
| 3 6 | 1 1 | 30 | | 0.700213 |
+-----------------------------------------------------------------------------+
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.021417 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.021417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020272
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.4102714617
Total MP2 energy: -198.9247470283
Total CC2 energy: -198.9269901923
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0149722 | 27.61880 | 222760.655 | 97.64 |
| ^1Ag | 2 | 1.1012769 | 29.96727 | 241702.335 | 96.84 |
| ^1Ag | 3 | 1.2060630 | 32.81864 | 264700.230 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9466951 | 25.76088 | 207775.557 | 99.34 |
| ^3Ag | 2 | 0.9875858 | 26.87358 | 216750.032 | 99.17 |
| ^3Ag | 3 | 1.1486984 | 31.25767 | 252110.155 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 |
| ^1B3u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 |
| ^1B3u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 |
| ^3B3u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 |
| ^3B3u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6148723 | 16.73153 | 134948.869 | 97.21 |
| ^1B2u | 2 | 0.9418028 | 25.62776 | 206701.821 | 97.37 |
| ^1B2u | 3 | 1.2065456 | 32.83177 | 264806.140 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5703970 | 15.52129 | 125187.675 | 99.10 |
| ^3B2u | 2 | 0.8987313 | 24.45572 | 197248.715 | 99.10 |
| ^3B2u | 3 | 1.1713892 | 31.87512 | 257090.206 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0110689 | 27.51259 | 221903.983 | 97.44 |
| ^1B1g | 2 | 1.0149724 | 27.61881 | 222760.702 | 97.27 |
| ^1B1g | 3 | 1.3007835 | 35.39612 | 285488.981 | 95.87 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9875856 | 26.87357 | 216749.984 | 99.17 |
| ^3B1g | 2 | 1.0120907 | 27.54039 | 222128.233 | 99.07 |
| ^3B1g | 3 | 1.2875893 | 35.03709 | 282593.179 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8103696 | 22.05128 | 177855.563 | 97.35 |
| ^1B1u | 2 | 0.8538528 | 23.23452 | 187399.020 | 96.99 |
| ^1B1u | 3 | 1.0747254 | 29.24477 | 235874.955 | 96.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7598574 | 20.67677 | 166769.417 | 99.23 |
| ^3B1u | 2 | 0.7909610 | 21.52314 | 173595.877 | 99.13 |
| ^3B1u | 3 | 1.0187908 | 27.72271 | 223598.724 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 |
| ^1B2g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 |
| ^1B2g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 |
| ^3B2g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 |
| ^3B2g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7072571 | 19.24544 | 155224.988 | 97.13 |
| ^1B3g | 2 | 0.8821101 | 24.00344 | 193600.780 | 96.96 |
| ^1B3g | 3 | 1.1029534 | 30.01289 | 242070.282 | 95.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6885238 | 18.73568 | 151113.498 | 99.06 |
| ^3B3g | 2 | 0.8725346 | 23.74287 | 191499.203 | 99.02 |
| ^3B3g | 3 | 1.0641149 | 28.95604 | 233546.232 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8103694 | 22.05127 | 177855.526 | 97.35 |
| ^1Au | 2 | 0.8123097 | 22.10407 | 178281.360 | 97.43 |
| ^1Au | 3 | 1.5055411 | 40.96786 | 330428.064 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7909634 | 21.52321 | 173596.400 | 99.13 |
| ^3Au | 2 | 0.8137760 | 22.14397 | 178603.188 | 99.06 |
| ^3Au | 3 | 1.4923191 | 40.60807 | 327526.176 | 98.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9120179557
2 ^1Ag -197.8257133136
3 ^1Ag -197.7209271918
1 ^3Ag -197.9802950907
2 ^3Ag -197.9394043729
3 ^3Ag -197.7782917943
1 ^1B3u -198.3121178979
2 ^1B3u -197.9851873899
3 ^1B3u -197.7204446288
1 ^3B3u -198.3565931722
2 ^3B3u -198.0282589087
3 ^3B3u -197.7556010119
1 ^1B2u -198.3121178979
2 ^1B2u -197.9851873899
3 ^1B2u -197.7204446288
1 ^3B2u -198.3565931722
2 ^3B2u -198.0282589087
3 ^3B2u -197.7556010119
1 ^1B1g -197.9159212429
2 ^1B1g -197.9120177455
3 ^1B1g -197.6262066725
1 ^3B1g -197.9394045915
2 ^3B1g -197.9148994821
3 ^3B1g -197.6394009176
1 ^1B1u -198.1166206144
2 ^1B1u -198.0731374220
3 ^1B1u -197.8522648105
1 ^3B1u -198.1671328097
2 ^3B1u -198.1360291701
3 ^3B1u -197.9081994347
1 ^1B2g -198.2197330991
2 ^1B2g -198.0448801240
3 ^1B2g -197.8240368207
1 ^3B2g -198.2384664297
2 ^3B2g -198.0544556155
3 ^3B2g -197.8628752535
1 ^1B3g -198.2197330991
2 ^1B3g -198.0448801240
3 ^1B3g -197.8240368207
1 ^3B3g -198.2384664297
2 ^3B3g -198.0544556155
3 ^3B3g -197.8628752535
1 ^1Au -198.1166207817
2 ^1Au -198.1146805394
3 ^1Au -197.4214491409
1 ^3Au -198.1360267873
2 ^3Au -198.1132141842
3 ^3Au -197.4346711180
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.9269901923
Total CCSD energy: -198.9314551793
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0153678 | 27.62956 | 222847.473 | 97.32 |
| ^1Ag | 2 | 1.1070903 | 30.12546 | 242978.243 | 96.58 |
| ^1Ag | 3 | 1.2081244 | 32.87474 | 265152.654 | 96.83 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9466602 | 25.75993 | 207767.886 | 99.36 |
| ^3Ag | 2 | 0.9886471 | 26.90245 | 216982.947 | 99.19 |
| ^3Ag | 3 | 1.1490835 | 31.26815 | 252194.670 | 99.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 |
| ^1B3u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 |
| ^1B3u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 |
| ^3B3u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 |
| ^3B3u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6190024 | 16.84391 | 135855.330 | 97.11 |
| ^1B2u | 2 | 0.9416415 | 25.62337 | 206666.416 | 96.93 |
| ^1B2u | 3 | 1.2087034 | 32.89049 | 265279.726 | 95.32 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5728721 | 15.58864 | 125730.887 | 99.12 |
| ^3B2u | 2 | 0.8974418 | 24.42063 | 196965.715 | 99.02 |
| ^3B2u | 3 | 1.1716998 | 31.88357 | 257158.382 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0124002 | 27.54881 | 222196.164 | 97.24 |
| ^1B1g | 2 | 1.0153678 | 27.62956 | 222847.482 | 96.87 |
| ^1B1g | 3 | 1.3024540 | 35.44158 | 285855.613 | 95.10 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9886469 | 26.90245 | 216982.918 | 99.19 |
| ^3B1g | 2 | 1.0123935 | 27.54863 | 222194.682 | 99.05 |
| ^3B1g | 3 | 1.2913626 | 35.13976 | 283421.319 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8117550 | 22.08898 | 178159.618 | 97.10 |
| ^1B1u | 2 | 0.8592429 | 23.38119 | 188582.023 | 96.86 |
| ^1B1u | 3 | 1.0782077 | 29.33952 | 236639.238 | 96.68 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7602652 | 20.68787 | 166858.924 | 99.25 |
| ^3B1u | 2 | 0.7924654 | 21.56408 | 173926.042 | 99.14 |
| ^3B1u | 3 | 1.0188244 | 27.72362 | 223606.104 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 |
| ^1B2g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 |
| ^1B2g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 |
| ^3B2g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 |
| ^3B2g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7093742 | 19.30305 | 155689.640 | 96.88 |
| ^1B3g | 2 | 0.8834424 | 24.03969 | 193893.187 | 96.62 |
| ^1B3g | 3 | 1.1050478 | 30.06988 | 242529.962 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6906488 | 18.79351 | 151579.898 | 99.07 |
| ^3B3g | 2 | 0.8735498 | 23.77050 | 191722.015 | 99.01 |
| ^3B3g | 3 | 1.0653116 | 28.98860 | 233808.875 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8117550 | 22.08898 | 178159.623 | 97.10 |
| ^1Au | 2 | 0.8137954 | 22.14450 | 178607.435 | 97.24 |
| ^1Au | 3 | 1.5075053 | 41.02131 | 330859.160 | 95.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7924660 | 21.56410 | 173926.175 | 99.14 |
| ^3Au | 2 | 0.8150994 | 22.17998 | 178893.639 | 99.06 |
| ^3Au | 3 | 1.4945402 | 40.66851 | 328013.651 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9160873722
2 ^1Ag -197.8243648352
3 ^1Ag -197.7233307828
1 ^3Ag -197.9847950262
2 ^3Ag -197.9428081213
3 ^3Ag -197.7823717018
1 ^1B3u -198.3124527445
2 ^1B3u -197.9898136925
3 ^1B3u -197.7227518004
1 ^3B3u -198.3585830991
2 ^3B3u -198.0340133410
3 ^3B3u -197.7597553688
1 ^1B2u -198.3124527445
2 ^1B2u -197.9898136925
3 ^1B2u -197.7227518004
1 ^3B2u -198.3585830991
2 ^3B2u -198.0340133410
3 ^3B2u -197.7597553688
1 ^1B1g -197.9190549569
2 ^1B1g -197.9160873313
3 ^1B1g -197.6290011601
1 ^3B1g -197.9428082503
2 ^3B1g -197.9190617079
3 ^3B1g -197.6400926217
1 ^1B1u -198.1197002244
2 ^1B1u -198.0722122522
3 ^1B1u -197.8532474688
1 ^3B1u -198.1711899754
2 ^3B1u -198.1389898165
3 ^3B1u -197.9126307950
1 ^1B2g -198.2220809785
2 ^1B2g -198.0480128061
3 ^1B2g -197.8264073553
1 ^3B2g -198.2408063392
2 ^3B2g -198.0579053961
3 ^3B2g -197.8661435514
1 ^1B3g -198.2220809785
2 ^1B3g -198.0480128061
3 ^1B3g -197.8264073553
1 ^3B3g -198.2408063392
2 ^3B3g -198.0579053961
3 ^3B3g -197.8661435514
1 ^1Au -198.1197001992
2 ^1Au -198.1176598214
3 ^1Au -197.4239499103
1 ^3Au -198.1389892096
2 ^3Au -198.1163557775
3 ^3Au -197.4369150044
Total SCF energy: -198.4102714617
Total RSTAR energy: -198.9314551793
Total CC3 energy: -198.9422814543
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0166179 | 27.66358 | 223121.829 | 96.73 |
| ^1Ag | 2 | 1.1072670 | 30.13027 | 243017.007 | 95.37 |
| ^1Ag | 3 | 1.2080395 | 32.87243 | 265134.023 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9493800 | 25.83394 | 208364.815 | 99.25 |
| ^3Ag | 2 | 0.9906853 | 26.95792 | 217430.283 | 99.04 |
| ^3Ag | 3 | 1.1500929 | 31.29562 | 252416.210 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 |
| ^1B3u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 |
| ^1B3u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 |
| ^3B3u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 |
| ^3B3u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.6204239 | 16.88259 | 136167.304 | 96.58 |
| ^1B2u | 2 | 0.9407876 | 25.60013 | 206479.000 | 96.25 |
| ^1B2u | 3 | 1.2082203 | 32.87735 | 265173.701 | 93.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5745255 | 15.63364 | 126093.778 | 98.96 |
| ^3B2u | 2 | 0.8968877 | 24.40556 | 196844.099 | 98.79 |
| ^3B2u | 3 | 1.1713927 | 31.87522 | 257090.980 | 98.01 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0141756 | 27.59712 | 222585.804 | 96.73 |
| ^1B1g | 2 | 1.0166165 | 27.66354 | 223121.535 | 96.16 |
| ^1B1g | 3 | 1.2882427 | 35.05487 | 282736.595 | 4.53 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.9906881 | 26.95799 | 217430.899 | 99.04 |
| ^3B1g | 2 | 1.0139944 | 27.59219 | 222546.046 | 98.81 |
| ^3B1g | 3 | 1.2422287 | 33.80276 | 272637.690 | 2.10 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8133661 | 22.13282 | 178513.224 | 96.56 |
| ^1B1u | 2 | 0.8609085 | 23.42651 | 188947.563 | 96.21 |
| ^1B1u | 3 | 1.0790064 | 29.36126 | 236814.526 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.7628104 | 20.75713 | 167417.524 | 99.11 |
| ^3B1u | 2 | 0.7944432 | 21.61790 | 174360.119 | 98.97 |
| ^3B1u | 3 | 1.0201463 | 27.75959 | 223896.233 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 |
| ^1B2g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 |
| ^1B2g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 |
| ^3B2g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 |
| ^3B2g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7106358 | 19.33738 | 155966.521 | 96.26 |
| ^1B3g | 2 | 0.8848937 | 24.07918 | 194211.715 | 95.85 |
| ^1B3g | 3 | 1.1041021 | 30.04415 | 242322.393 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6924746 | 18.84319 | 151980.599 | 98.88 |
| ^3B3g | 2 | 0.8757274 | 23.82976 | 192199.950 | 98.78 |
| ^3B3g | 3 | 1.0645303 | 28.96734 | 233637.400 | 98.04 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.8133663 | 22.13282 | 178513.260 | 96.56 |
| ^1Au | 2 | 0.8154927 | 22.19069 | 178979.965 | 96.72 |
| ^1Au | 3 | 1.3762091 | 37.44855 | 302042.972 | 0.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.7944455 | 21.61796 | 174360.636 | 98.97 |
| ^3Au | 2 | 0.8169006 | 22.22900 | 179288.960 | 98.86 |
| ^3Au | 3 | 1.3166937 | 35.82906 | 288980.852 | 0.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -197.9256635884
2 ^1Ag -197.8350144862
3 ^1Ag -197.7342419473
1 ^3Ag -197.9929014957
2 ^3Ag -197.9515961837
3 ^3Ag -197.7921885700
1 ^1B3u -198.3218575632
2 ^1B3u -198.0014938974
3 ^1B3u -197.7340611601
1 ^3B3u -198.3677559210
2 ^3B3u -198.0453937383
3 ^3B3u -197.7708887493
1 ^1B2u -198.3218575632
2 ^1B2u -198.0014938974
3 ^1B2u -197.7340611601
1 ^3B2u -198.3677559210
2 ^3B2u -198.0453937383
3 ^3B2u -197.7708887493
1 ^1B1g -197.9281058993
2 ^1B1g -197.9256649300
3 ^1B1g -197.6540387276
1 ^3B1g -197.9515933769
2 ^3B1g -197.9282870509
3 ^3B1g -197.7000527260
1 ^1B1u -198.1289153515
2 ^1B1u -198.0813730020
3 ^1B1u -197.8632750705
1 ^3B1u -198.1794710812
2 ^3B1u -198.1478382890
3 ^3B1u -197.9221351451
1 ^1B2g -198.2316456905
2 ^1B2g -198.0573877642
3 ^1B2g -197.8381793842
1 ^3B2g -198.2498068873
2 ^3B2g -198.0665540385
3 ^3B2g -197.8777511227
1 ^1B3g -198.2316456905
2 ^1B3g -198.0573877642
3 ^1B3g -197.8381793842
1 ^3B3g -198.2498068873
2 ^3B3g -198.0665540385
3 ^3B3g -197.8777511227
1 ^1Au -198.1289151881
2 ^1Au -198.1267887247
3 ^1Au -197.5660724007
1 ^3Au -198.1478359353
2 ^3Au -198.1253808375
3 ^3Au -197.6255877979
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21654.435 4385.807
Date and time (Linux) : Wed Oct 9 11:21:04 2019
Host name : nazare090.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 0 minutes 55 seconds
Total wall time used in DALTON: 1 hour 13 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 11:21:04 2019
Host name : nazare090.cluster
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