loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
master
BSE-PES/Data/diatomics/F2/TZ/f2_f2-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

17622 lines
801 KiB
Plaintext
Raw Permalink Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** 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 10:08:29 2019
Host name : nazare014.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 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.05000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.730809 0.000000 1.000000 0.000000
IC 11.730809 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 43081.34 MHz ( 1.437039 cm-1)
@ Nuclear repulsion energy : 38.571428571429 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 0.35 seconds
Total CPU time used in HERMIT: 0.38 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.394480 -1.977495 -0.759745
Huckel EHT eigenvalues for symmetry : 2
-0.851305
Huckel EHT eigenvalues for symmetry : 3
-0.851305
Huckel EHT eigenvalues for symmetry : 5
-26.395641 -1.375592 -0.467446
Huckel EHT eigenvalues for symmetry : 6
-0.608695
Huckel EHT eigenvalues for symmetry : 7
-0.608695
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare014.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 -198.383421998 3.11D+00 -1.98D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995590
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.663201930 7.05D-01 -2.80D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.991764
@ MULPOP F _1 0.00; F _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.679497999 1.65D-01 -1.63D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.996733
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.680878352 4.72D-02 -1.38D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.994988
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.680978879 6.40D-03 -1.01D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995409
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -198.680980878 7.79D-04 -2.00D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995360
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.680980915 8.20D-05 -3.62D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995364
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.680980915 7.65D-06 -4.64D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.995363
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -198.680980915 6.57D-07 -3.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.680980915112 6.57D-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 -26.39478512 -2.01131922 -0.87612541 0.68613268 0.87951824
1.95912435 2.82910249 3.29033400 4.21242980 6.74024544
6.79012119 8.70421489 9.13492700 10.64508503 13.69592087
22.28702616
2 B3u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
7.20032107 8.80657147 9.04559497
3 B2u -0.91305233 0.80650033 1.97842512 3.76693637 6.62852620
7.20032107 8.80657147 9.04559497
4 B1g 1.95912435 6.74024544 8.70421489
5 B1u -26.39416415 -1.39143742 0.42070734 0.84052078 1.33068243
2.45684021 3.09710565 3.55396128 6.50133526 7.97032024
8.49936986 8.96535272 10.39105200 13.50046484 15.59233440
22.25352115
6 B2g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
8.81801105 9.10464950 10.06111361
7 B3g -0.57682703 0.95363460 3.14572045 4.22970033 7.42787761
8.81801105 9.10464950 10.06111361
8 Au 2.45684021 7.97032024 8.96535272
E(LUMO) : 0.42070734 au (symmetry 5)
- E(HOMO) : -0.57682703 au (symmetry 7)
------------------------------------------
gap : 0.99753438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.153 0.031
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.680980915112
@ Nuclear repulsion: 38.571428571429
@ Electronic energy: -237.252409486541
@ Final gradient norm: 0.000000656994
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0038 0.0014 0.0333 0.0313 -0.0000 0.1443
2 F :s -0.0112 0.6360 0.2284 -0.2060 0.0948 -0.0000 0.6364
3 F :s 0.0040 -0.0024 -0.0110 -0.5208 0.0631 0.0000 -0.4804
4 F :s 0.0011 -0.0830 0.1604 2.0221 -0.0187 0.0000 0.8197
5 F :pz -0.0035 -0.2037 0.6501 -0.1184 -0.0485 0.0000 -0.2907
6 F :pz 0.0019 0.0086 0.0020 -0.0951 -0.8904 -0.0000 1.0498
7 F :pz 0.0011 0.0497 -0.0555 0.1038 1.1120 0.0000 -0.5403
8 F :dxx 0.0008 -0.0021 0.0021 -0.0505 -0.0029 0.0041 -0.0606
9 F :dyy 0.0008 -0.0021 0.0021 -0.0505 -0.0029 -0.0041 -0.0606
10 F :dzz 0.0009 0.0056 -0.0078 -0.0525 0.0104 -0.0000 -0.0345
11 F :dxx 0.0016 -0.0029 -0.0033 -0.3690 0.0459 -0.3303 -0.5968
12 F :dyy 0.0016 -0.0029 -0.0033 -0.3690 0.0459 0.3303 -0.5968
13 F :dzz 0.0014 0.0135 -0.0271 -0.3795 0.0647 -0.0000 0.0669
14 F :fxxz 0.0001 0.0005 -0.0018 0.0049 0.0606 0.0095 -0.0715
15 F :fyyz 0.0001 0.0005 -0.0018 0.0049 0.0606 -0.0095 -0.0715
16 F :fzzz 0.0000 -0.0035 0.0029 0.0076 0.0588 0.0000 -0.0655
Orbital 8 9 10 11 12 13
1 F :s -0.6702 0.0856 -0.0000 0.1675 -0.0000 -0.1718
2 F :s -3.0416 0.4338 -0.0000 0.3368 -0.0000 -0.5357
3 F :s 0.8697 -0.0451 0.0000 -0.1651 0.0000 0.2055
4 F :s -0.3888 -0.1981 0.0000 -0.2442 -0.0000 0.1187
5 F :pz -0.4054 -2.5267 -0.0000 0.4829 -0.0000 -0.3510
6 F :pz 0.8991 3.8357 0.0000 0.4563 0.0000 3.4401
7 F :pz -0.0914 0.2258 0.0000 -0.2105 -0.0000 -0.4344
8 F :dxx 0.1281 -0.0058 -0.0084 -0.1160 -0.4068 0.1639
9 F :dyy 0.1281 -0.0058 0.0084 -0.1160 0.4068 0.1639
10 F :dzz 0.1302 0.0065 -0.0000 0.1661 -0.0000 -0.1673
11 F :dxx 0.6358 -0.0247 -0.0349 0.0929 0.1861 -0.0262
12 F :dyy 0.6358 -0.0247 0.0349 0.0929 -0.1861 -0.0262
13 F :dzz 0.8078 -0.1226 -0.0000 -0.1180 0.0000 0.1293
14 F :fxxz -0.0711 -0.2428 -0.3367 0.0431 0.0177 -0.5996
15 F :fyyz -0.0711 -0.2428 0.3367 0.0431 -0.0177 -0.5996
16 F :fzzz -0.0482 -0.3090 0.0000 -0.2616 0.0000 -0.4786
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6664 -0.2020 0.2406 -2.4363 0.0688 -0.0000 0.0447
2 F :px 0.0085 -0.8896 -0.0344 3.9813 -0.6161 0.0000 3.1089
3 F :px -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
4 F :dxz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
5 F :dxz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
6 F :fxxx -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
7 F :fxyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
8 F :fxzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
Orbital 8
1 F :px 0.0658
2 F :px 0.5276
3 F :px -0.0931
4 F :dxz 0.7941
5 F :dxz -0.3522
6 F :fxxx -0.1318
7 F :fxyy -0.1318
8 F :fxzz -0.0179
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6664 -0.2020 0.2406 -2.4363 0.0688 0.0000 0.0447
2 F :py 0.0085 -0.8896 -0.0344 3.9813 -0.6161 -0.0000 3.1089
3 F :py -0.0422 0.8586 -0.0772 0.2491 0.0920 -0.0000 -0.3948
4 F :dyz -0.0076 0.0023 0.0113 0.0055 -0.1558 0.0000 -0.1881
5 F :dyz -0.0250 0.0399 0.5955 0.1163 0.1468 -0.0000 0.1237
6 F :fxxy -0.0012 0.0627 0.0026 -0.2887 -0.0189 0.4299 -0.5363
7 F :fyyy -0.0012 0.0627 0.0026 -0.2887 -0.0189 -0.1433 -0.5363
8 F :fyzz 0.0042 0.0618 0.0054 -0.2928 0.4779 -0.0000 -0.4870
Orbital 8
1 F :py 0.0658
2 F :py 0.5276
3 F :py -0.0931
4 F :dyz 0.7941
5 F :dyz -0.3522
6 F :fxxy -0.1318
7 F :fyyy -0.1318
8 F :fyzz -0.0179
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0082 0.0169 0.8135
2 F :dxy 0.6607 0.0697 -0.3722
3 F :fxyz -0.0191 0.6733 -0.0355
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7030 0.0030 0.0106 0.0488 -0.1508 -0.0000 -0.2021
2 F :s -0.0137 0.7142 -0.3310 0.1586 -0.7933 -0.0000 -0.8288
3 F :s 0.0049 0.0019 -0.0025 -0.1931 -0.8161 0.0000 0.1865
4 F :s -0.0014 0.0573 -1.3426 -0.2115 8.0308 -0.0000 2.6388
5 F :pz -0.0043 0.1832 0.5757 -0.6304 0.1695 -0.0000 -0.9117
6 F :pz 0.0056 -0.0233 -0.0631 -0.3095 0.1648 0.0000 0.2958
7 F :pz 0.0028 -0.0386 1.1401 1.3160 -2.9971 0.0000 -1.2850
8 F :dxx 0.0010 0.0015 -0.0065 -0.0238 -0.0552 0.0011 0.0383
9 F :dyy 0.0010 0.0015 -0.0065 -0.0238 -0.0552 -0.0011 0.0383
10 F :dzz 0.0009 -0.0021 0.0080 -0.0133 -0.0748 0.0000 0.0027
11 F :dxx 0.0020 0.0038 0.0100 -0.0926 -0.6499 -0.3839 -0.1201
12 F :dyy 0.0020 0.0038 0.0100 -0.0926 -0.6499 0.3839 -0.1201
13 F :dzz 0.0006 -0.0023 -0.0250 -0.2739 -0.5943 -0.0000 0.9513
14 F :fxxz -0.0003 0.0005 0.0070 0.0181 -0.0038 -0.0045 -0.0367
15 F :fyyz -0.0003 0.0005 0.0070 0.0181 -0.0038 0.0045 -0.0367
16 F :fzzz -0.0000 0.0012 0.0118 0.0324 -0.0132 -0.0000 -0.0881
Orbital 8 9 10 11 12
1 F :s 0.4864 0.0860 -0.0000 -0.0167 -0.0000
2 F :s 2.3625 0.4268 -0.0000 0.0926 -0.0000
3 F :s -1.2308 -0.3735 -0.0000 -0.0679 0.0000
4 F :s 4.8804 -0.1559 0.0000 1.9459 -0.0000
5 F :pz 0.0701 -2.4688 0.0000 0.4448 -0.0000
6 F :pz 0.0105 5.2796 -0.0000 0.7043 0.0000
7 F :pz -1.5637 0.8507 -0.0000 -1.2013 0.0000
8 F :dxx -0.1436 -0.0220 0.1064 0.1743 0.4008
9 F :dyy -0.1436 -0.0220 -0.1064 0.1743 -0.4008
10 F :dzz -0.1314 -0.0618 -0.0000 -0.3964 0.0000
11 F :dxx -1.1465 -0.1672 -0.0129 -0.2915 -0.2400
12 F :dyy -1.1465 -0.1672 0.0129 -0.2915 0.2400
13 F :dzz -0.8437 -1.0997 -0.0000 0.4488 -0.0000
14 F :fxxz 0.0010 -0.1338 -0.3596 -0.1818 0.1146
15 F :fyyz 0.0010 -0.1338 0.3596 -0.1818 -0.1146
16 F :fzzz 0.0145 -0.3509 0.0000 -0.3337 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7627 -0.1960 -0.5702 -2.5061 -0.0000 -0.1873 -0.0795
2 F :px -0.0001 -0.8876 0.8041 4.3073 0.0000 0.5054 3.5244
3 F :px 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
4 F :dxz 0.0010 0.0120 -0.0062 0.0048 0.0000 -0.7300 -0.0491
5 F :dxz 0.0022 -0.0193 1.0181 -0.3808 -0.0000 0.3621 0.0335
6 F :fxxx 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
7 F :fxyy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
8 F :fxzz 0.0011 0.0609 -0.0542 -0.3264 -0.0000 0.1766 -0.6586
Orbital 8
1 F :px 0.6397
2 F :px -2.1303
3 F :px -0.1709
4 F :dxz -0.4510
5 F :dxz 0.9164
6 F :fxxx 0.3430
7 F :fxyy 0.3430
8 F :fxzz -0.3234
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7627 -0.1960 -0.5702 -2.5061 0.0000 -0.1873 -0.0795
2 F :py -0.0001 -0.8876 0.8041 4.3073 -0.0000 0.5054 3.5244
3 F :py 0.0539 1.4451 -0.4524 0.1066 -0.0000 -0.1467 -0.5923
4 F :dyz 0.0010 0.0120 -0.0062 0.0048 -0.0000 -0.7300 -0.0491
5 F :dyz 0.0022 -0.0193 1.0181 -0.3808 0.0000 0.3621 0.0335
6 F :fxxy 0.0005 0.0605 -0.0616 -0.2912 0.4362 -0.1071 -0.5377
7 F :fyyy 0.0005 0.0605 -0.0616 -0.2912 -0.1454 -0.1071 -0.5377
8 F :fyzz 0.0011 0.0609 -0.0542 -0.3264 0.0000 0.1766 -0.6586
Orbital 8
1 F :py 0.6397
2 F :py -2.1303
3 F :py -0.1709
4 F :dyz -0.4510
5 F :dyz 0.9164
6 F :fxxy 0.3430
7 F :fyyy 0.3430
8 F :fyzz -0.3234
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0022 -0.2129 -0.8016
2 F :dxy 0.7679 0.0258 0.4801
3 F :fxyz 0.0090 0.7193 -0.2292
Total CPU time used in SIRIUS : 0.19 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:08:29 2019
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2070202910588534
Iter. 1: Coupled cluster CC2 energy : -199.2069950094427782
Iter. 2: Coupled cluster CC2 energy : -199.2101981788057117
Iter. 3: Coupled cluster CC2 energy : -199.2104574078724681
Iter. 4: Coupled cluster CC2 energy : -199.2104161125784003
Iter. 5: Coupled cluster CC2 energy : -199.2104163327366564
Iter. 6: Coupled cluster CC2 energy : -199.2104191729657430
Iter. 7: Coupled cluster CC2 energy : -199.2104190257133496
Iter. 8: Coupled cluster CC2 energy : -199.2104190111547837
Iter. 9: Coupled cluster CC2 energy : -199.2104190108838964
CC2 energy converged to within 0.10D-07 is -199.210419010884
Final 2-norm of the CC vector function: 2.92885759D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total MP2 energy: -199.2070202911
Total CC2 energy: -199.2104190109
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 89
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 1.0720638018 29.1723400094
2 1.1272338055 30.6735921765
3 1.1531587835 31.3790467120
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.138355209045841
@@ 1 2 -198.083185205363264
@@ 1 3 -198.057260227417999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1937 %
Double Excitation Contribution : 2.8063 %
||T1||/||T2|| : 5.8850
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 | | -0.686199 |
| 7 7 | 1 1 | 89 | | 0.686199 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.034732 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.034732 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.034796 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.034796 |
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.036238 |
| 6 5 2 1 | 1 2 1 3 | 43 30 | 11131 | 0.034609 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.036238 |
| 7 5 3 1 | 1 2 1 3 | 50 30 | 11453 | -0.034609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197174
Printed all double excitations greater than 0.033504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.6736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2998 %
Double Excitation Contribution : 3.7002 %
||T1||/||T2|| : 5.1016
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 | | 0.600219 |
| 5 5 | 1 2 | 68 | | 0.301364 |
| 6 6 | 1 1 | 82 | | -0.492434 |
| 7 7 | 1 1 | 89 | | -0.492434 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | 0.041829 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.044855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.3790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1425 %
Double Excitation Contribution : 3.8575 %
||T1||/||T2|| : 4.9923
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 | | 0.684591 |
| 2 2 | 1 1 | 40 | | -0.282025 |
| 3 3 | 1 1 | 47 | | -0.282025 |
| 6 6 | 1 1 | 82 | | 0.380039 |
| 7 7 | 1 1 | 89 | | 0.380039 |
+-----------------------------------------------------------------------------+
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.040665 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.040665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.196105
Printed all double excitations greater than 0.039281
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 89
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 0.9905313287 26.9537285578
2 1.0425244663 28.3685338005
3 1.1024261767 29.9985422581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.219887682162977
@@ 1 2 -198.167894544593906
@@ 1 3 -198.107992834154231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3282 %
Double Excitation Contribution (+/-): 0.3060 % / 0.3658 %
||T1||/||T2|| : 12.1592
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 | | 0.230566 |
| 2 2 | 1 1 | 40 | | 0.258672 |
| 3 3 | 1 1 | 47 | | 0.258672 |
| 5 5 | 1 2 | 68 | | 0.212601 |
| 6 6 | 1 1 | 82 | | 0.610598 |
| 7 7 | 1 1 | 89 | | 0.610598 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.016393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2900 % / 0.6238 %
||T1||/||T2|| : 10.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.200892 |
| 3 3 | 1 1 | 47 | | 0.200892 |
| 6 6 | 1 1 | 82 | | -0.673557 |
| 7 7 | 1 1 | 89 | | 0.673557 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.027054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0002 %
Double Excitation Contribution (+/-): 0.3169 % / 0.6829 %
||T1||/||T2|| : 9.9507
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 | | 0.853222 |
| 5 5 | 1 2 | 68 | | -0.431885 |
| 5 5 | 2 2 | 69 | | 0.234100 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025839 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.021006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019998
*******************************************************************************
--------------------------
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 0.4326148763 11.7720496142
2 0.8903679612 24.2281446800
3 1.1015797619 29.9755101398
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.777804134576201
@@ 2 2 -198.320051049701846
@@ 2 3 -198.108839248953046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3784 %
Double Excitation Contribution : 2.6216 %
||T1||/||T2|| : 6.0947
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 | | 0.945139 |
| 5 6 | 2 1 | 53 | | -0.271101 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.052599 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.048715 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.037390 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.032601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1599 %
Double Excitation Contribution : 3.8401 %
||T1||/||T2|| : 5.0041
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 | | 0.256362 |
| 5 6 | 2 1 | 53 | | 0.937268 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.048607 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.043283 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.046156 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.049090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4586
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 | | 0.967950 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.044522 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.051671 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.059428 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.049783 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.083770 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.071277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
*******************************************************************************
--------------------------
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 0.3722655819 10.1298617765
2 0.8682836446 23.6271998562
3 1.0706380054 29.1335421136
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.838153429011413
@@ 2 2 -198.342135366293462
@@ 2 3 -198.139781005525748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.2473 % / 0.5944 %
||T1||/||T2|| : 10.8537
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 | | 0.944812 |
| 5 6 | 2 1 | 53 | | -0.300799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.024719 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.023444 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.021328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.4110 % / 0.8588 %
||T1||/||T2|| : 8.8179
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 | | 0.283372 |
| 5 6 | 2 1 | 53 | | 0.931164 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030275 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.022830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2984 %
Double Excitation Contribution (+/-): 0.5986 % / 1.1030 %
||T1||/||T2|| : 7.6005
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 | | 0.960541 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.032781 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.037242 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.028642 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.041387 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.035417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026089
*******************************************************************************
--------------------------
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 0.4326148763 11.7720496142
2 0.8903679612 24.2281446800
3 1.1015797619 29.9755101398
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.777804134576201
@@ 3 2 -198.320051049701846
@@ 3 3 -198.108839248953046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3784 %
Double Excitation Contribution : 2.6216 %
||T1||/||T2|| : 6.0947
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 | | 0.945139 |
| 5 7 | 2 1 | 56 | | -0.271101 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.037390 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.052599 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.032601 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.048715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197361
Printed all double excitations greater than 0.032382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1599 %
Double Excitation Contribution : 3.8401 %
||T1||/||T2|| : 5.0041
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 | | 0.256362 |
| 5 7 | 2 1 | 56 | | 0.937268 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.043283 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.048607 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.046156 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.049090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196122
Printed all double excitations greater than 0.039192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2104 %
Double Excitation Contribution : 4.7896 %
||T1||/||T2|| : 4.4586
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 | | 0.967950 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.051671 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.044522 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.083770 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.071277 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.049783 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.059428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043770
*******************************************************************************
--------------------------
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 0.3722655819 10.1298617765
2 0.8682836446 23.6271998562
3 1.0706380054 29.1335421136
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.838153429011413
@@ 3 2 -198.342135366293462
@@ 3 3 -198.139781005525748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.2473 % / 0.5944 %
||T1||/||T2|| : 10.8537
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 | | 0.944812 |
| 5 7 | 2 1 | 56 | | -0.300799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.024719 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.021328 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.023444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7302 %
Double Excitation Contribution (+/-): 0.4110 % / 0.8588 %
||T1||/||T2|| : 8.8179
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 | | 0.283372 |
| 5 7 | 2 1 | 56 | | 0.931164 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030275 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.022830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2984 %
Double Excitation Contribution (+/-): 0.5986 % / 1.1030 %
||T1||/||T2|| : 7.6005
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 | | 0.960541 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.032781 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.037242 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.041387 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.035417 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.028642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026089
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0684926680 29.0751645152
2 1.0720637250 29.1723379197
3 1.2194898244 33.1840061531
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.141926342858994
@@ 4 2 -198.138355285840333
@@ 4 3 -197.990929186438450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0910 %
Double Excitation Contribution : 2.9090 %
||T1||/||T2|| : 5.7772
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 | | -0.682283 |
| 7 6 | 1 1 | 30 | | 0.682286 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.035361 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.035362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8523 %
Double Excitation Contribution : 3.1477 %
||T1||/||T2|| : 5.5470
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 | | 0.684995 |
| 7 6 | 1 1 | 30 | | 0.684991 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.036341 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.036341 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.036175 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.036174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196827
Printed all double excitations greater than 0.035483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1498 %
Double Excitation Contribution : 4.8502 %
||T1||/||T2|| : 4.4292
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 | | 0.681439 |
| 3 2 | 1 1 | 10 | | 0.681394 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.061575 |
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | -0.052087 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.061570 |
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | -0.052084 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.046228 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.046229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044046
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0425241326 28.3685247194
2 1.0695044013 29.1026951784
3 1.2080374967 32.8723724623
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.167894878318435
@@ 4 2 -198.140914609571411
@@ 4 3 -198.002381514199584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2900 % / 0.6238 %
||T1||/||T2|| : 10.4130
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 | | 0.200897 |
| 3 2 | 1 1 | 10 | | 0.200896 |
| 6 7 | 1 1 | 37 | | 0.673556 |
| 7 6 | 1 1 | 30 | | 0.673556 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005401 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.004795 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005036 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006651 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004766 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005401 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006651 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004766 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005035 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.004858 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004300 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005325 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.004795 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005325 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.004858 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004300 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004100 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.006457 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004456 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.006653 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.006653 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.006457 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004456 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.007636 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.011162 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012127 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004949 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.012746 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005130 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.004975 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.007484 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007557 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009205 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.004918 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.011162 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012127 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004949 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.007521 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | -0.003975 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004097 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.013492 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.007636 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.004975 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007484 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007557 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009205 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004223 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.013492 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.014308 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.004918 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.007521 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | -0.003975 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004097 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004223 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.012746 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.014308 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.005130 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.008128 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012714 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007831 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004676 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.010419 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006520 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.006181 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.009263 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006543 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004148 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007172 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.006181 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.009263 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016238 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.016241 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.014574 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015923 |
| 6 5 3 1 | 3 10 1 3 | 19 38 | (-) 14943 | 0.003926 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.010419 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.006520 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016237 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.016241 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.014575 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015923 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007172 |
| 3 5 6 1 | 6 8 1 2 | 35 22 | (-) 14271 | 0.003926 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006543 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004148 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012714 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007831 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.008128 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004676 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.005569 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.005570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9974
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.003824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9069 %
Double Excitation Contribution (+/-): 0.3428 % / 0.7504 %
||T1||/||T2|| : 9.5121
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 | | -0.688998 |
| 7 6 | 1 1 | 30 | | 0.688999 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | -0.005578 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.007377 |
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.004563 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | -0.004971 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | -0.007139 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004971 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005578 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.007139 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004971 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.004971 |
| 7 6 5 5 | 1 1 2 2 | 45 45 | (-) 3037 | 0.004486 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.005052 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004442 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.004442 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.007377 |
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.004563 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | -0.004442 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | 0.005052 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004442 |
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.008336 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.005082 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.005082 |
| 8 5 6 6 | 1 6 1 1 | 52 57 | (+) 3860 | -0.004553 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007090 |
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004864 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.008765 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.008765 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.007090 |
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | -0.004864 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008303 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012372 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012808 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005207 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014125 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.005768 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | 0.005173 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | -0.007777 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | 0.007847 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | -0.009556 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005084 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012372 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | -0.012808 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | 0.005207 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.007794 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004245 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | -0.014536 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.008303 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005173 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.007777 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007847 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009556 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004365 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014536 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017356 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | -0.005084 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | -0.007794 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | -0.004245 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.004365 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.014125 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.017356 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | -0.005768 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.010320 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.014071 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008511 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004980 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.011484 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.006960 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | 0.006684 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | -0.009943 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.007014 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | -0.007653 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.006685 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.009943 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.017815 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.017894 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | 0.015804 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | -0.017168 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | -0.011484 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006960 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.017815 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017894 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.015804 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.017168 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007654 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | -0.007014 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | -0.014071 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.008511 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | -0.010320 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | -0.004980 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.008337 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.008337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.004182
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 : 98.0661 %
Double Excitation Contribution (+/-): 0.6940 % / 1.2398 %
||T1||/||T2|| : 7.1211
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 | | 0.674246 |
| 3 2 | 1 1 | 10 | | 0.674247 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.030013 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.030016 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.031989 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.031986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027813
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8301665511 22.5899809810
2 0.9094727348 24.7480120161
3 0.9973619447 27.1395990724
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.380252459757514
@@ 5 2 -198.300946276049586
@@ 5 3 -198.213057066227634
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0810 %
Double Excitation Contribution : 2.9190 %
||T1||/||T2|| : 5.7671
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 | | 0.342157 |
| 3 7 | 1 1 | 90 | | 0.342157 |
| 5 1 | 1 3 | 29 | | 0.833148 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.052864 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.034549 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | -0.034549 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.055331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197059
Printed all double excitations greater than 0.034170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8449 %
Double Excitation Contribution : 3.1551 %
||T1||/||T2|| : 5.5403
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 | | 0.693871 |
| 3 7 | 1 1 | 90 | | -0.693871 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.038692 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.038692 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | 2795 | -0.036271 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | 2802 | 0.036271 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059138 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035525
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1815 %
Double Excitation Contribution : 3.8185 %
||T1||/||T2|| : 5.0188
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 | | 0.579922 |
| 3 7 | 1 1 | 90 | | 0.579922 |
| 5 1 | 1 3 | 29 | | -0.477299 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.048312 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.048312 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.053487 |
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.043444 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.043444 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.053487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196144
Printed all double excitations greater than 0.039082
*******************************************************************************
--------------------------
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. 29
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6849798992 18.6392512135
2 0.8529006827 23.2086081703
3 0.8871622987 24.1409141674
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.525439111674331
@@ 5 2 -198.357518328167544
@@ 5 3 -198.323256712151363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4102 %
Double Excitation Contribution (+/-): 0.1730 % / 0.4168 %
||T1||/||T2|| : 12.9823
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 | | 0.934487 |
| 5 1 | 2 3 | 30 | | -0.330965 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003564 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.004808 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.008559 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.005548 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004551 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006520 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006520 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.003090 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.008693 |
| 5 1 1 1 | 3 3 1 3 | 3 29 | (-) 2691 | -0.003209 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006874 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.004450 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.004450 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.014094 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.012711 |
| 5 1 1 1 | 14 3 3 3 | 42 29 | (+) 2730 | -0.003897 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006457 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.005006 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003875 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008674 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008674 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.012396 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.006497 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004463 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004463 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.006119 |
| 5 1 1 1 | 8 7 1 3 | 8 33 | (-) 3080 | 0.003126 |
| 5 1 1 1 | 1 7 2 3 | 15 33 | (-) 3087 | 0.003126 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.003607 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.005854 |
| 6 1 2 1 | 2 3 1 3 | 44 29 | (+) 2732 | 0.003804 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010084 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.005945 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.003871 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007640 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009448 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003483 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004417 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004816 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (+) 3122 | -0.003422 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003348 |
| 1 1 5 1 | 12 2 1 2 | 68 15 | (+) 1412 | 0.003625 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.003331 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004292 |
| 1 1 5 1 | 6 2 2 2 | 75 15 | (+) 1419 | 0.003625 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.003331 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004292 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.003871 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003792 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007640 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009448 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003483 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004417 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004816 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (+) 3129 | -0.003422 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003348 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004709 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003508 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003835 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.005991 |
| 3 1 7 1 | 6 3 1 3 | 95 29 | (-) 2783 | 0.003136 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005651 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.003199 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003260 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003222 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005651 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.003199 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003260 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003222 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.003086 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009117 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.003185 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004112 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003402 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004180 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003998 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (-) 7915 | -0.003253 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.003346 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009395 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.012204 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.003656 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.003185 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004112 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003402 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004180 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003998 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (-) 8580 | -0.003253 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.003346 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009395 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.012204 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.003656 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.004175 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003872 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.004665 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006590 |
| 6 1 1 2 | 1 3 3 1 | 15 24 | (+) 10699 | -0.003648 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004967 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.007215 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.007977 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.004275 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.003274 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.003274 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.004175 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003872 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.004665 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006590 |
| 7 1 1 3 | 1 3 3 1 | 15 27 | (+) 15527 | -0.003648 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004967 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.007215 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.007977 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.004275 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.003274 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.003274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1022 %
Double Excitation Contribution (+/-): 0.3654 % / 0.5324 %
||T1||/||T2|| : 10.5064
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 | | 0.688083 |
| 3 7 | 1 1 | 90 | | 0.688083 |
+-----------------------------------------------------------------------------+
| 6 7 2 7 | 5 1 1 1 | 47 89 | (+) 8495 | -0.019881 |
| 6 7 3 6 | 1 1 1 1 | 17 30 | (+) 19632 | 0.019881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9429 %
Double Excitation Contribution (+/-): 0.3567 % / 0.7004 %
||T1||/||T2|| : 9.6747
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 | | -0.698814 |
| 3 7 | 1 1 | 90 | | 0.698814 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.023576 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.023576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.020563
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7355573740 20.0155343137
2 0.7842371036 21.3401771387
3 0.9810993225 26.6970706128
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.474861636833907
@@ 6 2 -198.426181907249514
@@ 6 3 -198.229319688379661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2131 %
Double Excitation Contribution : 3.7869 %
||T1||/||T2|| : 5.0405
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 | | 0.930607 |
| 5 2 | 2 1 | 23 | | -0.272032 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.078117 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.050961 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.065032 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.044758 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.054385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5608 %
Double Excitation Contribution : 3.4392 %
||T1||/||T2|| : 5.2987
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 | | 0.967133 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.053131 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.051016 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.051517 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.044561 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.038491 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.049376 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.040106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6091 %
Double Excitation Contribution : 3.3909 %
||T1||/||T2|| : 5.3377
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 | | 0.966516 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.050143 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.049189 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.043309 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.050262 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.041970 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.042679 |
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.036853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036829
*******************************************************************************
--------------------------
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. 22
Start vector guessed from diagonal
... selected element no. 54
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6842502185 18.6193955902
2 0.7647140155 20.8089268868
3 0.9724842761 26.4626432743
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.526168792425722
@@ 6 2 -198.445704995372239
@@ 6 3 -198.237934734813905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.2815 % / 0.7838 %
||T1||/||T2|| : 9.6368
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 | | 0.943886 |
| 5 2 | 2 1 | 23 | | -0.292486 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.032796 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.030612 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.021468 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.025837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.4057 % / 0.7644 %
||T1||/||T2|| : 9.1907
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 | | 0.983559 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.026605 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024860 |
| 6 1 1 1 | 2 6 2 3 | 9 32 | (+) 8645 | 0.023362 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.026719 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022014 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.022413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.3720 % / 0.7723 %
||T1||/||T2|| : 9.2945
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 | | 0.976058 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.024622 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024079 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.027265 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.023740 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7355573740 20.0155343137
2 0.7842371036 21.3401771387
3 0.9810993225 26.6970706128
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.474861636833907
@@ 7 2 -198.426181907249514
@@ 7 3 -198.229319688379661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2131 %
Double Excitation Contribution : 3.7869 %
||T1||/||T2|| : 5.0405
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 | | 0.930607 |
| 5 3 | 2 1 | 26 | | -0.272032 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.078117 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.050961 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.065032 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.044758 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.054385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.3402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5608 %
Double Excitation Contribution : 3.4392 %
||T1||/||T2|| : 5.2987
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 | | 0.967133 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.053131 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.051016 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.051517 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.040106 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.049376 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.038491 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.044561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6091 %
Double Excitation Contribution : 3.3909 %
||T1||/||T2|| : 5.3377
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 | | 0.966516 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.050143 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.049189 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.043309 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.041970 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.050262 |
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.036853 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.042679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036829
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6842502185 18.6193955902
2 0.7647140155 20.8089268868
3 0.9724842761 26.4626432743
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.526168792425693
@@ 7 2 -198.445704995372239
@@ 7 3 -198.237934734813905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9347 %
Double Excitation Contribution (+/-): 0.2815 % / 0.7838 %
||T1||/||T2|| : 9.6368
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 | | 0.943886 |
| 5 3 | 2 1 | 26 | | -0.292486 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.032796 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.030612 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.021468 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.025837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8300 %
Double Excitation Contribution (+/-): 0.4057 % / 0.7644 %
||T1||/||T2|| : 9.1907
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 | | 0.983559 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.026605 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024860 |
| 8 1 2 1 | 1 10 1 3 | 22 36 | (+) 11854 | 0.023362 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.026719 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.022413 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8557 %
Double Excitation Contribution (+/-): 0.3720 % / 0.7723 %
||T1||/||T2|| : 9.2945
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 | | 0.976058 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.024622 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024079 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.027265 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.023740 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021395
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9094728564 24.7480153241
2 0.9098134079 24.7572822031
3 1.3813394383 37.5881581792
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.300946154480954
@@ 8 2 -198.300605602935747
@@ 8 3 -197.829079572610311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.7480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8449 %
Double Excitation Contribution : 3.1551 %
||T1||/||T2|| : 5.5403
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 | | 0.693810 |
| 3 6 | 1 1 | 30 | | 0.693932 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | -0.036274 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036268 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.038696 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196820
Printed all double excitations greater than 0.035525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9711 %
Double Excitation Contribution : 3.0289 %
||T1||/||T2|| : 5.6582
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 | | 0.694001 |
| 3 6 | 1 1 | 30 | | -0.693917 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 9 5 1 1 | 9 14 | 1257 | 0.036173 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | 1264 | -0.036177 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.038557 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.5882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2162 %
Double Excitation Contribution : 4.7838 %
||T1||/||T2|| : 4.4614
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 | | 0.688772 |
| 7 2 | 1 1 | 10 | | 0.688821 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 1 5 3 1 | 29 14 | 1277 | -0.051020 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | 1284 | -0.051017 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.059388 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.059384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195158
Printed all double excitations greater than 0.043744
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8871640010 24.1409604898
2 0.9107578953 24.7829830120
3 1.3682831265 37.2328778633
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.323255009835776
@@ 8 2 -198.299661115556063
@@ 8 3 -197.842135884379303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9430 %
Double Excitation Contribution (+/-): 0.3567 % / 0.7003 %
||T1||/||T2|| : 9.6750
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 | | 0.698818 |
| 3 6 | 1 1 | 30 | | 0.698810 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010339 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010339 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017816 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017816 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005796 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.005285 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005796 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005285 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.018857 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.018857 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.008447 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.009171 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.008449 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009173 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006296 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007933 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009606 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009606 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007933 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007898 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007898 |
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | -0.004327 |
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004327 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014164 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005365 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008834 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007182 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007601 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012643 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007182 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007601 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007419 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008834 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004232 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012643 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005212 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004684 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004232 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.010258 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004684 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.010258 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005212 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.007016 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.018713 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.016486 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005580 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005114 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007438 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005038 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005425 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005492 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.004992 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004542 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004714 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004113 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.004833 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007082 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.004717 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.007016 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.018713 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016486 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005580 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007438 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005038 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005114 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.005492 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.004992 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004542 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005425 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004113 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004833 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004714 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.004717 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006297 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007419 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011659 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014164 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.012717 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.005365 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004614 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007180 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006949 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007506 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005167 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011659 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.005328 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004477 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005930 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012586 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004614 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.007180 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006949 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007506 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004174 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012586 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.014664 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005167 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005328 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004477 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004174 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.012717 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.014663 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198940
Printed all double excitations greater than 0.004112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8381 %
Double Excitation Contribution (+/-): 0.3887 % / 0.7732 %
||T1||/||T2|| : 9.2231
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 | | 0.700643 |
| 3 6 | 1 1 | 30 | | -0.700639 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010576 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010576 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.018274 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.018275 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006431 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005969 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006432 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005971 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.019481 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019481 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.009212 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.009992 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009211 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009991 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.006699 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.008169 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009930 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009930 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.008169 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.008070 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.008070 |
| 1 7 5 6 | 8 4 2 1 | 77 33 | (-) 3149 | 0.004402 |
| 2 7 6 6 | 2 4 1 1 | 84 33 | (-) 3156 | -0.004402 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015234 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.006035 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.009081 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007772 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007829 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015086 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.007772 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.007829 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007633 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009082 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004792 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015087 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005341 |
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.004702 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004792 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.011733 |
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | 0.004702 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.011733 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005341 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.007185 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.019305 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016937 |
| 6 7 1 5 | 1 2 2 2 | 8 46 | (-) 7196 | 0.004366 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005667 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005110 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007602 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005110 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004594 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.005589 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005065 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004594 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.004773 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.004319 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004773 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.005970 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.004315 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.007185 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.019305 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016938 |
| 7 6 1 5 | 1 2 2 2 | 8 46 | (-) 11820 | -0.004366 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.005667 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.007602 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005110 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005110 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.005589 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005065 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004594 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004594 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004319 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004773 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004773 |
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.006700 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.007633 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011850 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015235 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.013063 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.006035 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004696 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.007301 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.007059 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007626 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005228 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011850 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.005401 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004543 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.006018 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015203 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.004696 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.007302 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.007059 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007626 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.015204 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.015140 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005228 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.005401 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004543 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013063 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.015140 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.198835
Printed all double excitations greater than 0.004312
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 37.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1628 %
Double Excitation Contribution (+/-): 0.6438 % / 1.1934 %
||T1||/||T2|| : 7.3097
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 | | 0.697694 |
| 7 2 | 1 1 | 10 | | 0.697622 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.028547 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.030289 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.028552 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.030294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198154
Printed all double excitations greater than 0.027108
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 : -199.2104190108838964
Iter. 1: Coupled cluster CCSD energy : -199.2065334246957207
Iter. 2: Coupled cluster CCSD energy : -199.2123518167230145
Iter. 3: Coupled cluster CCSD energy : -199.2128017135200935
Iter. 4: Coupled cluster CCSD energy : -199.2128367937747555
Iter. 5: Coupled cluster CCSD energy : -199.2128470199334060
Iter. 6: Coupled cluster CCSD energy : -199.2128426758906130
Iter. 7: Coupled cluster CCSD energy : -199.2128413033326808
Iter. 8: Coupled cluster CCSD energy : -199.2128411498674723
Iter. 9: Coupled cluster CCSD energy : -199.2128411024188779
Iter. 10: Coupled cluster CCSD energy : -199.2128411000198582
CCSD energy converged to within 0.10D-07 is -199.212841100020
Final 2-norm of the CC vector function: 3.32641886D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.2104190109
Total CCSD energy: -199.2128411000
+--------------------------------------------+
! 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 1.0422382591 28.3607457061
2 1.0515459413 28.6140206226
3 1.0842977905 29.5052437744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.170602840942081
@@ 1 2 -198.161295158738852
@@ 1 3 -198.128543309551901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1359 %
Double Excitation Contribution : 62.8641 %
||T1||/||T2|| : 0.7686
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 | | -0.426265 |
| 7 7 | 1 1 | 89 | | 0.426265 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.447805 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.275445 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.447805 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.275445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.121878
Printed all double excitations greater than 0.158574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.6140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.5416 %
Double Excitation Contribution : 74.4584 %
||T1||/||T2|| : 0.5857
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 | | -0.130431 |
| 5 5 | 1 2 | 68 | | -0.369291 |
| 6 6 | 1 1 | 82 | | 0.212867 |
| 7 7 | 1 1 | 89 | | 0.212867 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.490319 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.289534 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.490319 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.289534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.101077
Printed all double excitations greater than 0.172579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4837 %
Double Excitation Contribution : 16.5163 %
||T1||/||T2|| : 2.2482
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 | | -0.622559 |
| 7 7 | 1 1 | 89 | | 0.622559 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.221245 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.112656 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.221245 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | 0.112656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.182739
Printed all double excitations greater than 0.081281
--------------------------
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 0.9890087517 26.9122971300
2 1.0433975192 28.3922907786
3 1.0994621457 29.9178868713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.223832348303574
@@ 1 2 -198.169443580820996
@@ 1 3 -198.113378954306455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3287 %
Double Excitation Contribution (+/-): 0.2889 % / 0.3824 %
||T1||/||T2|| : 12.1640
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 | | 0.233810 |
| 2 2 | 1 1 | 40 | | 0.277358 |
| 3 3 | 1 1 | 47 | | 0.277358 |
| 5 5 | 1 2 | 68 | | 0.223149 |
| 6 6 | 1 1 | 82 | | 0.599513 |
| 7 7 | 1 1 | 89 | | 0.599513 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.020670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.2142 % / 0.6537 %
||T1||/||T2|| : 10.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.230453 |
| 3 3 | 1 1 | 47 | | 0.230453 |
| 6 6 | 1 1 | 82 | | -0.664136 |
| 7 7 | 1 1 | 89 | | 0.664136 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.028204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.018632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8935 %
Double Excitation Contribution (+/-): 0.2470 % / 0.8595 %
||T1||/||T2|| : 9.4538
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 | | 0.812414 |
| 5 5 | 1 2 | 68 | | -0.494807 |
| 5 5 | 2 2 | 69 | | 0.260733 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.022657 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.026185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021038
*******************************************************************************
--------------------------
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 0.4320748886 11.7573558025
2 0.8943199843 24.3356846999
3 1.1064640303 30.1084178441
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.780766211371969
@@ 2 2 -198.318521115702225
@@ 2 3 -198.106377069680093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8796 %
Double Excitation Contribution : 3.1204 %
||T1||/||T2|| : 5.5720
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 | | 0.940599 |
| 5 6 | 2 1 | 53 | | -0.277148 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.065786 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.051562 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.043229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7454 %
Double Excitation Contribution : 4.2546 %
||T1||/||T2|| : 4.7438
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 | | 0.265442 |
| 5 6 | 2 1 | 53 | | 0.929579 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.041259 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.061637 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.047647 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.044193 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.051590 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.045389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5372 %
Double Excitation Contribution : 5.4628 %
||T1||/||T2|| : 4.1600
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 | | 0.961331 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | -0.047712 |
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.052211 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.052452 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.105596 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.079130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046745
*******************************************************************************
--------------------------
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 0.3699233487 10.0661263702
2 0.8708937477 23.6982243747
3 1.0742992350 29.2331692403
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.842917751302650
@@ 2 2 -198.341947352319693
@@ 2 3 -198.138541865009842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7303 %
||T1||/||T2|| : 10.2864
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 | | 0.941634 |
| 5 6 | 2 1 | 53 | | -0.308441 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.028121 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.024895 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.026045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.3167 % / 0.9622 %
||T1||/||T2|| : 8.7860
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 | | 0.294169 |
| 5 6 | 2 1 | 53 | | 0.922459 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.024519 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.026451 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.023892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2093 %
Double Excitation Contribution (+/-): 0.4998 % / 1.2909 %
||T1||/||T2|| : 7.4057
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 | | 0.951605 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.029201 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.038258 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.029363 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.053434 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.040397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026763
*******************************************************************************
--------------------------
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 0.4320748886 11.7573558025
2 0.8943199843 24.3356846999
3 1.1064640303 30.1084178441
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.780766211371969
@@ 3 2 -198.318521115702225
@@ 3 3 -198.106377069680093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7574 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8796 %
Double Excitation Contribution : 3.1204 %
||T1||/||T2|| : 5.5720
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 | | 0.940599 |
| 5 7 | 2 1 | 56 | | -0.277148 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.043229 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.065786 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.051562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.196855
Printed all double excitations greater than 0.035329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7454 %
Double Excitation Contribution : 4.2546 %
||T1||/||T2|| : 4.7438
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 | | 0.265442 |
| 5 7 | 2 1 | 56 | | 0.929579 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.041259 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.047647 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.061637 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.044193 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.051590 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.045389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5372 %
Double Excitation Contribution : 5.4628 %
||T1||/||T2|| : 4.1600
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 | | 0.961331 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.052211 |
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | -0.047712 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.105596 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.079130 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.052452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.194461
Printed all double excitations greater than 0.046745
*******************************************************************************
--------------------------
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 0.3699233487 10.0661263702
2 0.8708937477 23.6982243747
3 1.0742992350 29.2331692403
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.842917751302622
@@ 3 2 -198.341947352319693
@@ 3 3 -198.138541865009842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0638 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7303 %
||T1||/||T2|| : 10.2864
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 | | 0.941634 |
| 5 7 | 2 1 | 56 | | -0.308441 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.028121 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.026045 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.024895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199062
Printed all double excitations greater than 0.019352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7211 %
Double Excitation Contribution (+/-): 0.3167 % / 0.9622 %
||T1||/||T2|| : 8.7860
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 | | 0.294169 |
| 5 7 | 2 1 | 56 | | 0.922459 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.024519 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.026451 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.023892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2093 %
Double Excitation Contribution (+/-): 0.4998 % / 1.2909 %
||T1||/||T2|| : 7.4057
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 | | 0.951605 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.029201 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.038258 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.053434 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.040397 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.029363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026763
*******************************************************************************
--------------------------
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 1.0422376932 28.3607303085
2 1.0706191473 29.1330289600
3 1.0842973164 29.5052308754
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.170603406792736
@@ 4 2 -198.142221952710173
@@ 4 3 -198.128543783584121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.3607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8188 %
Double Excitation Contribution : 74.1812 %
||T1||/||T2|| : 0.5900
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 | | -0.355428 |
| 7 6 | 1 1 | 30 | | -0.355428 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.746792 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.229674 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.229674 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.219233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.101624
Printed all double excitations greater than 0.172257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9827 %
Double Excitation Contribution : 3.0173 %
||T1||/||T2|| : 5.6694
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 | | -0.673635 |
| 7 6 | 1 1 | 30 | | 0.673635 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | 1065 | -0.012110 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | 1473 | -0.010744 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | 1813 | -0.010744 |
| 8 1 6 2 | 3 1 1 1 | 54 22 | 1482 | -0.006977 |
| 8 1 6 2 | 3 6 1 1 | 54 27 | 1822 | -0.006977 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | 3008 | 0.012110 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | 3016 | -0.010744 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | 3027 | 0.010744 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | 3044 | -0.011948 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | 3047 | -0.011820 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | 3058 | 0.011820 |
| 4 5 2 6 | 3 6 1 1 | 24 57 | 3832 | -0.006977 |
| 1 5 3 6 | 11 6 1 1 | 35 57 | 3843 | 0.006977 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | 3513 | -0.011820 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | 3717 | 0.011948 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | 3921 | -0.011820 |
| 8 5 6 6 | 1 1 1 1 | 52 52 | 3520 | -0.006964 |
| 8 5 6 6 | 3 1 1 1 | 54 52 | 3522 | -0.007483 |
| 8 5 6 6 | 1 7 1 1 | 52 58 | 3928 | -0.006964 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | 3930 | -0.007483 |
| 5 5 7 6 | 1 4 1 1 | 55 55 | 3727 | -0.006964 |
| 5 5 7 6 | 12 4 1 1 | 66 55 | 3738 | 0.006964 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | 3863 | -0.007483 |
| 5 5 7 6 | 12 6 1 1 | 66 57 | 3874 | 0.007483 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | 6184 | 0.008113 |
| 3 1 2 1 | 2 12 1 3 | 11 38 | 6226 | 0.010070 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | 6191 | 0.008113 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | 6233 | 0.007091 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | 5519 | -0.008113 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | 5561 | -0.007091 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | 5526 | -0.008113 |
| 6 1 7 1 | 5 9 1 2 | 41 22 | 5568 | -0.010070 |
| 4 5 1 5 | 2 13 1 1 | 2 66 | 7421 | -0.007242 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | 7426 | -0.026559 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.034027 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | 8071 | 0.016749 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | 8072 | 0.017830 |
| 3 5 2 5 | 6 7 1 1 | 15 60 | 7176 | -0.007516 |
| 2 5 3 5 | 6 7 1 1 | 22 60 | 7183 | 0.007516 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | 7393 | -0.010565 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | 8084 | 0.026559 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | 7447 | -0.018796 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | 7448 | -0.007890 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | 8091 | 0.029538 |
| 8 5 5 5 | 3 14 2 2 | 29 81 | 8093 | 0.007242 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | 7406 | -0.016749 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | 7407 | -0.017830 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | 7449 | -0.009327 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | 7450 | -0.007516 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | 7419 | -0.029538 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.034027 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | 8058 | 0.010565 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | 8112 | 0.018796 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | 8113 | 0.007890 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | 8114 | 0.009327 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | 8115 | -0.007516 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.034027 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.034027 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | 9207 | -0.008108 |
| 4 6 6 1 | 3 1 1 2 | 55 8 | 9240 | -0.007229 |
| 4 6 6 1 | 1 1 1 3 | 53 15 | 9714 | -0.007264 |
| 1 6 7 1 | 11 1 1 2 | 66 8 | 9251 | 0.007229 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | 10349 | 0.008108 |
| 7 1 1 6 | 1 1 2 1 | 8 53 | 12253 | -0.007229 |
| 7 1 1 6 | 1 4 3 1 | 15 56 | 12464 | 0.007264 |
| 7 1 1 6 | 1 6 2 1 | 8 58 | 12593 | -0.007229 |
| 4 1 6 6 | 1 1 1 1 | 53 53 | 12298 | -0.007372 |
| 4 1 6 6 | 3 4 1 1 | 55 56 | 12504 | -0.007372 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | 12638 | -0.007372 |
| 1 1 7 6 | 11 4 1 1 | 66 56 | 12515 | 0.007372 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | 14240 | -0.013807 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | 14280 | -0.024920 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | 14281 | 0.013824 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | 14282 | -0.008392 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | 14287 | -0.018760 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | 14288 | 0.011310 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | 14884 | 0.016708 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | 14247 | -0.013807 |
| 7 5 2 1 | 1 9 1 2 | 10 23 | 14289 | -0.007336 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | 14939 | 0.012204 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | 14212 | -0.016708 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.034021 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | 14899 | 0.031692 |
| 6 5 3 1 | 5 9 1 3 | 21 37 | 14902 | 0.007649 |
| 6 5 3 1 | 3 10 1 3 | 19 38 | 14943 | 0.007168 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | 14952 | 0.018760 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | 14953 | -0.011310 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.034021 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | 14227 | -0.031692 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | 14267 | -0.012204 |
| 3 5 6 1 | 6 8 1 2 | 35 22 | 14271 | -0.007168 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | 14912 | 0.013807 |
| 3 5 6 1 | 1 10 1 3 | 30 38 | 14954 | 0.007336 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | 14959 | 0.024920 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | 14960 | -0.013824 |
| 2 5 7 1 | 1 7 1 2 | 37 21 | 14230 | -0.007649 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | 14919 | 0.013807 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | 14961 | 0.008392 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.015324 |
| 7 1 2 5 | 7 13 1 2 | 16 82 | 16832 | 0.007779 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.015324 |
| 2 1 7 5 | 3 10 1 1 | 39 66 | 16167 | -0.007779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.196960
Printed all double excitations greater than 0.006948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1303 %
Double Excitation Contribution : 24.8697 %
||T1||/||T2|| : 1.7381
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 | | 0.590593 |
| 7 6 | 1 1 | 30 | | 0.590593 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.419753 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.106865 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.106865 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.134077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.173355
Printed all double excitations greater than 0.099739
*******************************************************************************
--------------------------
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 1.0172704925 27.6813382178
2 1.0433994596 28.3923435783
3 1.0773388133 29.3158803734
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.195570607485593
@@ 4 2 -198.169441640469756
@@ 4 3 -198.135502286704849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.6813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7251 %
Double Excitation Contribution (+/-): 0.3010 % / 64.9740 %
||T1||/||T2|| : 0.7294
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 | | -0.412306 |
| 7 6 | 1 1 | 30 | | 0.412306 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.712534 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.214446 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.214446 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.173678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.117856
Printed all double excitations greater than 0.161586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.3923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1321 %
Double Excitation Contribution (+/-): 0.2142 % / 0.6537 %
||T1||/||T2|| : 10.6877
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 | | 0.230450 |
| 3 2 | 1 1 | 10 | | 0.230450 |
| 6 7 | 1 1 | 37 | | 0.664137 |
| 7 6 | 1 1 | 30 | | 0.664137 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005792 |
| 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.003926 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.003985 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.004066 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005346 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.004647 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.004767 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005792 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.004647 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.004767 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005346 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006042 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004368 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005825 |
| 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.003926 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.003985 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.004066 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005825 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006042 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004368 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.003996 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (-) 3930 | -0.003754 |
| 5 5 7 6 | 1 6 1 1 | 55 57 | (-) 3863 | -0.003754 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005015 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004193 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004476 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.003887 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004476 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.003887 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004193 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005015 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006570 |
| 4 5 1 5 | 2 13 1 1 | 2 66 | (-) 7421 | 0.003762 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.009189 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.012077 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.003985 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.012660 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004143 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.004759 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008490 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.006654 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.008967 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005421 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.009189 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.012077 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.003985 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.009276 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004252 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.014427 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006570 |
| 8 5 5 5 | 3 14 2 2 | 29 81 | (-) 8093 | 0.003762 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.004759 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008490 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.006654 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.008967 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.004775 |
| 7 5 6 5 | 2 13 1 1 | 31 66 | (-) 7450 | 0.003730 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.014427 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.015543 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005421 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.009276 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004252 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.004775 |
| 4 6 1 6 | 2 1 3 1 | 8 82 | (-) 8115 | -0.003730 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.012660 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.015543 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004143 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004603 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004603 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.006825 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.011516 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.006807 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004479 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.008072 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005163 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004136 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008075 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004302 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006128 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004136 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008075 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.014362 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.015887 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.012150 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.015283 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.008072 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005163 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.014362 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.015887 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.012150 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.015283 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006128 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004302 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.011516 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.006807 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.006825 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004479 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.004767 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.004767 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.003753 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.003753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199130
Printed all double excitations greater than 0.003726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.3159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5106 %
Double Excitation Contribution (+/-): 0.2470 % / 3.2424 %
||T1||/||T2|| : 5.2591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.667944 |
| 7 6 | 1 1 | 30 | | 0.667944 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.143414 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | 0.040507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196480
Printed all double excitations greater than 0.037360
*******************************************************************************
--------------------------
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 0.8299583503 22.5843155493
2 0.9121890065 24.8219255289
3 1.0053935664 27.3581506181
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.382882749683716
@@ 5 2 -198.300652093485382
@@ 5 3 -198.207447533600686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5262 %
Double Excitation Contribution : 3.4738 %
||T1||/||T2|| : 5.2714
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 | | 0.331132 |
| 3 7 | 1 1 | 90 | | 0.331132 |
| 5 1 | 1 3 | 29 | | 0.836856 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.066240 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.038649 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.061159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6291 %
Double Excitation Contribution : 3.3709 %
||T1||/||T2|| : 5.3540
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 | | 0.692154 |
| 3 7 | 1 1 | 90 | | -0.692154 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.038482 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.038482 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059479 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.059479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8935 %
Double Excitation Contribution : 4.1065 %
||T1||/||T2|| : 4.8324
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 | | 0.585688 |
| 3 7 | 1 1 | 90 | | 0.585688 |
| 5 1 | 1 3 | 29 | | -0.455849 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.045996 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.045996 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.041685 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.051171 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.051171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040529
*******************************************************************************
--------------------------
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 0.6770430579 18.4232787759
2 0.8532861455 23.2190971471
3 0.8891667854 24.1954590244
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.535798042093035
@@ 5 2 -198.359554954486867
@@ 5 3 -198.323674314615147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3096 %
Double Excitation Contribution (+/-): 0.1510 % / 0.5393 %
||T1||/||T2|| : 11.9938
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 | | 0.930688 |
| 5 1 | 2 3 | 30 | | -0.338550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003733 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007211 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009165 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.006934 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004022 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.006735 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.006735 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004490 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.003860 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003573 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010069 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006059 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.005894 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.005894 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013693 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.010875 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004115 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006600 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004585 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003529 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.008806 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.008806 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.014785 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008209 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004368 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004368 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.007934 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003710 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004755 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006770 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.003878 |
| 5 1 1 1 | 4 11 3 3 | 32 37 | (-) 3488 | -0.003414 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.009845 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007203 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005159 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.007562 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.009815 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003720 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003785 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004614 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003506 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.004946 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.004946 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005159 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004348 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.007562 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.009815 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003720 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003785 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004614 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003506 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004468 |
| 2 1 6 1 | 5 2 1 3 | 87 28 | (+) 2679 | 0.003331 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003707 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.009223 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005242 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003664 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003740 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005242 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003664 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003740 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.009598 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003459 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004645 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004104 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003852 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.009559 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.013424 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.004885 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003562 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004645 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004104 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003852 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.009559 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003562 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.013424 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.004885 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007843 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005152 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003562 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008247 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006160 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.004573 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.003982 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004276 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.005011 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006314 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008089 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005286 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.004378 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004152 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004152 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007843 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005152 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003562 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008247 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006160 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.004573 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.003982 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004276 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.005011 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006314 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008089 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005286 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004152 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.004378 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.003324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1166 %
Double Excitation Contribution (+/-): 0.3092 % / 0.5742 %
||T1||/||T2|| : 10.5921
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 | | 0.686155 |
| 3 7 | 1 1 | 90 | | 0.686155 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.019708 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.019708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.199115
Printed all double excitations greater than 0.018798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9578 %
Double Excitation Contribution (+/-): 0.2736 % / 0.7685 %
||T1||/||T2|| : 9.7444
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 | | -0.697693 |
| 3 7 | 1 1 | 90 | | 0.697693 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.021679 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.021679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020417
*******************************************************************************
--------------------------
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 0.7270880277 19.7850716760
2 0.7879334924 21.4407609940
3 0.9828367455 26.7443482982
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.485753072328578
@@ 6 2 -198.424907607603529
@@ 6 3 -198.230004354493445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9496 %
Double Excitation Contribution : 6.0504 %
||T1||/||T2|| : 3.9405
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 | | 0.920163 |
| 5 2 | 2 1 | 23 | | -0.280046 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.125048 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.049311 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.065673 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.079716 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.073051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3285 %
Double Excitation Contribution : 3.6715 %
||T1||/||T2|| : 5.1222
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 | | 0.968001 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.053689 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.049275 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.050401 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046001 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.056523 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.040693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1767 %
Double Excitation Contribution : 3.8233 %
||T1||/||T2|| : 5.0155
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 | | 0.961705 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.047913 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.045769 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.046052 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.040245 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.055956 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.042104 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039107
*******************************************************************************
--------------------------
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 0.6794419394 18.4885556607
2 0.7681659297 20.9028582509
3 0.9729660960 26.4757542614
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.533399160645359
@@ 6 2 -198.444675170287496
@@ 6 3 -198.239875004024782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6613 %
Double Excitation Contribution (+/-): 0.2178 % / 1.1209 %
||T1||/||T2|| : 8.5847
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 | | 0.939186 |
| 5 2 | 2 1 | 23 | | -0.300776 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.046210 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.037036 |
| 5 1 1 2 | 14 10 2 1 | 28 31 | (-) 2908 | -0.023442 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.025100 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3172 % / 0.8054 %
||T1||/||T2|| : 9.3850
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 | | 0.982090 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.027486 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.024170 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.024864 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024701 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.024359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2920 % / 0.8957 %
||T1||/||T2|| : 9.1211
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 | | 0.972771 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.023717 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.022237 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.022516 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.024641 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.025687 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
*******************************************************************************
--------------------------
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 0.7270880277 19.7850716760
2 0.7879334924 21.4407609940
3 0.9828367455 26.7443482982
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.485753072328578
@@ 7 2 -198.424907607603529
@@ 7 3 -198.230004354493445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9496 %
Double Excitation Contribution : 6.0504 %
||T1||/||T2|| : 3.9405
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 | | 0.920163 |
| 5 3 | 2 1 | 26 | | -0.280046 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.125048 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.049311 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.065673 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.079716 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.073051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.193855
Printed all double excitations greater than 0.049195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3285 %
Double Excitation Contribution : 3.6715 %
||T1||/||T2|| : 5.1222
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 | | 0.968001 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.053689 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.049275 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.050401 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.040693 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.056523 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1767 %
Double Excitation Contribution : 3.8233 %
||T1||/||T2|| : 5.0155
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 | | 0.961705 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.047913 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.045769 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.046052 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.040245 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.042104 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.055956 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039107
*******************************************************************************
--------------------------
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 0.6794419394 18.4885556607
2 0.7681659297 20.9028582510
3 0.9729660960 26.4757542614
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.533399160645331
@@ 7 2 -198.444675170287496
@@ 7 3 -198.239875004024753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6613 %
Double Excitation Contribution (+/-): 0.2178 % / 1.1209 %
||T1||/||T2|| : 8.5847
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 | | 0.939186 |
| 5 3 | 2 1 | 26 | | -0.300776 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.046210 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.037036 |
| 5 1 1 3 | 13 12 2 1 | 27 36 | (-) 3387 | -0.023442 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.025100 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.032924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3172 % / 0.8054 %
||T1||/||T2|| : 9.3850
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 | | 0.982090 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.027486 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.024170 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.024864 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.024359 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.2920 % / 0.8957 %
||T1||/||T2|| : 9.1211
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 | | 0.972771 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.023717 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.022237 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.022516 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.024641 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.025687 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021797
*******************************************************************************
--------------------------
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 0.9121886267 24.8219151928
2 0.9122069962 24.8224150515
3 1.2131136688 33.0105021314
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.300652473329308
@@ 8 2 -198.300634103862279
@@ 8 3 -197.999727431243286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6289 %
Double Excitation Contribution : 3.3711 %
||T1||/||T2|| : 5.3538
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 | | 0.692159 |
| 3 6 | 1 1 | 30 | | 0.692151 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.038482 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196600
Printed all double excitations greater than 0.036721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6654 %
Double Excitation Contribution : 3.3346 %
||T1||/||T2|| : 5.3841
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 | | 0.691962 |
| 3 6 | 1 1 | 30 | | -0.691962 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.038607 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.038607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196637
Printed all double excitations greater than 0.036522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0753 %
Double Excitation Contribution : 98.9247 %
||T1||/||T2|| : 0.1043
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 | | 0.030281 |
| 3 6 | 1 1 | 30 | | -0.030281 |
| 6 3 | 1 1 | 17 | | 0.065741 |
| 7 2 | 1 1 | 10 | | -0.065741 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.644429 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.644429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.020740
Printed all double excitations greater than 0.198922
*******************************************************************************
--------------------------
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 0.8891675390 24.1954795316
2 0.9130494398 24.8453391102
3 1.2173859308 33.1267562955
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.323673560990102
@@ 8 2 -198.299791660179352
@@ 8 3 -197.995455169194486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9578 %
Double Excitation Contribution (+/-): 0.2736 % / 0.7685 %
||T1||/||T2|| : 9.7444
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 | | 0.697693 |
| 3 6 | 1 1 | 30 | | 0.697693 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.009761 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009761 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.017525 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017525 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.004678 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004124 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.004678 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004124 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.019318 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019318 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.007670 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.008888 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.007670 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.008888 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006006 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008255 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008255 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006006 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.006577 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.006577 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.011594 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.004523 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.007886 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.005746 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006423 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.011123 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.005746 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006423 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006515 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.007886 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.011123 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005047 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.007243 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007243 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005047 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005261 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004509 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.017467 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.014331 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.011860 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.005126 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.005683 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006034 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005373 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005622 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005148 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005954 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007269 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.004806 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004673 |
| 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | 0.004127 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005167 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.006241 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004252 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005327 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.004596 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007107 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005290 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005261 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004509 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.017467 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014331 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.011860 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.005683 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.005126 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006034 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.005622 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005148 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005373 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.007269 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.004806 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004673 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005954 |
| 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.004127 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006241 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004252 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005327 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005167 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.004596 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005290 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006515 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011345 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.011594 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.013391 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | -0.004523 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.004332 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008049 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006247 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007213 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.005832 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011345 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006635 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.004745 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005031 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.013647 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.004332 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.008049 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006247 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007213 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004726 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013647 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.016593 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005832 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006635 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004745 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004726 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013391 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.016593 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8705 %
Double Excitation Contribution (+/-): 0.3052 % / 0.8243 %
||T1||/||T2|| : 9.3560
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 | | 0.699673 |
| 3 6 | 1 1 | 30 | | -0.699673 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.009710 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.009710 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.017695 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.017695 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005291 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004848 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005291 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004848 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.019526 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.019526 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.008338 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.009917 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.008338 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.009917 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006208 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008654 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.008654 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006208 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007116 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007116 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.012480 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005243 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008039 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006298 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006330 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.014043 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006298 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006330 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006664 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008039 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004538 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.014043 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005193 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.004538 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008470 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.008470 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005193 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005098 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004519 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.017571 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.014318 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.005996 |
| 6 7 1 5 | 1 2 2 2 | 8 46 | (-) 7196 | 0.004295 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006302 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005439 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.005719 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005439 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.004916 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.007885 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005048 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004916 |
| 6 8 1 6 | 2 2 3 1 | 16 53 | (-) 7680 | -0.004271 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005360 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.005559 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005360 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.010211 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.007011 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.007218 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.006731 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.005738 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.006250 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005098 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004519 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.017571 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.014318 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.005996 |
| 7 6 1 5 | 1 2 2 2 | 8 46 | (-) 11820 | -0.004295 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006302 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.005719 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005439 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005439 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.007885 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005048 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004916 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.004916 |
| 7 5 1 6 | 2 5 3 1 | 16 56 | (-) 12508 | 0.004271 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.005559 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005360 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005360 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007011 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.006250 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006731 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006664 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.011308 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.012480 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.013562 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005243 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.008260 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006154 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007120 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.005909 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011308 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006690 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.004828 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005109 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.016881 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.008260 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006154 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007120 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004837 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.016881 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.017124 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.005909 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006690 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.004828 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004837 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.013562 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017124 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198867
Printed all double excitations greater than 0.004251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8636 %
Double Excitation Contribution (+/-): 0.3157 % / 94.8207 %
||T1||/||T2|| : 0.2261
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 | | 0.045454 |
| 3 6 | 1 1 | 30 | | 0.045454 |
| 6 3 | 1 1 | 17 | | 0.146926 |
| 7 2 | 1 1 | 10 | | 0.146926 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.630976 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.630976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9185
Printed all single excitations greater than 0.044107
Printed all double excitations greater than 0.195076
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 : -199.2128411000198582
Iter. 1: Coupled cluster CC3 energy : -199.2258154688201159
Iter. 2: Coupled cluster CC3 energy : -199.2254136990190148
Iter. 3: Coupled cluster CC3 energy : -199.2257006702397746
Iter. 4: Coupled cluster CC3 energy : -199.2257163072998196
Iter. 5: Coupled cluster CC3 energy : -199.2257082670542161
Iter. 6: Coupled cluster CC3 energy : -199.2257081689789402
Iter. 7: Coupled cluster CC3 energy : -199.2257083477205128
Iter. 8: Coupled cluster CC3 energy : -199.2257081905122789
Iter. 9: Coupled cluster CC3 energy : -199.2257082157522063
Iter. 10: Coupled cluster CC3 energy : -199.2257082093195208
CC3 energy converged to within 0.10D-07 is -199.225708209320
Final 2-norm of the CC vector function: 2.29223990D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.2128411000
Total CC3 energy: -199.2257082093
+--------------------------------------------+
! 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= 1.084298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8756690060 23.8281657635
2 0.8967388337 24.4015049389
3 1.0765036921 29.2931555683
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.350039203301179
@@ 1 2 -198.328969375652349
@@ 1 3 -198.149204517251547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5029 %
Double Excitation Contribution : 98.4971 %
||T1||/||T2|| : 0.1235
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 | | -0.085352 |
| 7 7 | 1 1 | 89 | | 0.085352 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.579590 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344133 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.579590 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.024518
Printed all double excitations greater than 0.198491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9841 %
Double Excitation Contribution : 95.0159 %
||T1||/||T2|| : 0.2290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.184830 |
| 5 5 | 2 2 | 69 | | 0.047226 |
| 6 6 | 1 1 | 82 | | 0.077001 |
| 7 7 | 1 1 | 89 | | 0.077001 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.562130 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333225 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.562130 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.044650
Printed all double excitations greater than 0.194952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0340 %
Double Excitation Contribution : 3.9660 %
||T1||/||T2|| : 4.9208
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 | | -0.673026 |
| 7 7 | 1 1 | 89 | | 0.673026 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.044424 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.044424 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042878 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042878 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.046199 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.046199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039830
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= 1.076504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875922 23.835046
2 0.896967 24.407723
3 1.076501 29.293085
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.149207109202848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5070 %
Double Excitation Contribution : 98.4930 %
||T1||/||T2|| : 0.1237
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 | | -0.085474 |
| 7 7 | 1 1 | 89 | | 0.085474 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.579524 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344169 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.579524 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.024552
Printed all double excitations greater than 0.198487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9894 %
Double Excitation Contribution : 95.0106 %
||T1||/||T2|| : 0.2292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.184914 |
| 5 5 | 2 2 | 69 | | 0.047250 |
| 6 6 | 1 1 | 82 | | 0.077058 |
| 7 7 | 1 1 | 89 | | 0.077058 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.562061 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333262 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.562061 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.044674
Printed all double excitations greater than 0.194947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0341 %
Double Excitation Contribution : 3.9659 %
||T1||/||T2|| : 4.9209
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 | | -0.673028 |
| 7 7 | 1 1 | 89 | | 0.673028 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.044417 |
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.044417 |
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042867 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042867 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.046239 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.046239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.195994
Printed all double excitations greater than 0.039829
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881476 23.986176
2 0.901969 24.543831
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881328 23.982150
2 0.901835 24.540165
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881332 23.982250
2 0.901838 24.540254
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.323870432934086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6041 %
Double Excitation Contribution : 98.3959 %
||T1||/||T2|| : 0.1277
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 | | -0.088259 |
| 7 7 | 1 1 | 89 | | 0.088259 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.578055 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344914 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.578055 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.025331
Printed all double excitations greater than 0.198389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1599 %
Double Excitation Contribution : 94.8401 %
||T1||/||T2|| : 0.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.187480 |
| 5 5 | 2 2 | 69 | | 0.047838 |
| 6 6 | 1 1 | 82 | | 0.079042 |
| 7 7 | 1 1 | 89 | | 0.079042 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.560616 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | -0.333693 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.560616 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.333693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.045431
Printed all double excitations greater than 0.194772
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881935 23.998669
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881918 23.998222
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.343789738787933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6107 %
Double Excitation Contribution : 98.3893 %
||T1||/||T2|| : 0.1279
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 | | -0.088445 |
| 7 7 | 1 1 | 89 | | 0.088445 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.577922 |
| 5 5 6 6 | 2 1 1 1 | 53 52 | 5990 | 0.344979 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.577922 |
| 5 5 7 7 | 2 1 1 1 | 56 55 | 8501 | -0.344979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.025383
Printed all double excitations greater than 0.198383
--------------------------
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= 1.099462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9910345642 26.9674222913
2 1.0447697876 28.4296321004
3 1.0981343704 29.8817562676
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.234673645139594
@@ 1 2 -198.180938421753609
@@ 1 3 -198.127573838901952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1993 %
Double Excitation Contribution (+/-): 0.3503 % / 0.4504 %
||T1||/||T2|| : 11.1304
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 | | 0.236080 |
| 2 2 | 1 1 | 40 | | 0.278345 |
| 3 3 | 1 1 | 47 | | 0.278345 |
| 5 5 | 1 2 | 68 | | 0.225801 |
| 6 6 | 1 1 | 82 | | 0.597662 |
| 7 7 | 1 1 | 89 | | 0.597662 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.2604 % / 0.7842 %
||T1||/||T2|| : 9.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.232205 |
| 3 3 | 1 1 | 47 | | 0.232205 |
| 6 6 | 1 1 | 82 | | -0.662845 |
| 7 7 | 1 1 | 89 | | 0.662845 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6235 %
Double Excitation Contribution (+/-): 0.3002 % / 1.0764 %
||T1||/||T2|| : 8.4644
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 | | 0.797147 |
| 5 5 | 1 2 | 68 | | -0.515027 |
| 5 5 | 2 2 | 69 | | 0.266478 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025351 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.029800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023465
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= 1.098134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.991032 26.967362
2 1.044767 28.429561
3 1.098133 29.881714
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 -198.127575396368911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1993 %
Double Excitation Contribution (+/-): 0.3503 % / 0.4504 %
||T1||/||T2|| : 11.1304
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 | | 0.236081 |
| 2 2 | 1 1 | 40 | | 0.278345 |
| 3 3 | 1 1 | 47 | | 0.278345 |
| 5 5 | 1 2 | 68 | | 0.225800 |
| 6 6 | 1 1 | 82 | | 0.597662 |
| 7 7 | 1 1 | 89 | | 0.597662 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199198
Printed all double excitations greater than 0.017897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9554 %
Double Excitation Contribution (+/-): 0.2604 % / 0.7842 %
||T1||/||T2|| : 9.7330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.232205 |
| 3 3 | 1 1 | 47 | | 0.232205 |
| 6 6 | 1 1 | 82 | | -0.662845 |
| 7 7 | 1 1 | 89 | | 0.662845 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6235 %
Double Excitation Contribution (+/-): 0.3002 % / 1.0764 %
||T1||/||T2|| : 8.4644
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 | | 0.797147 |
| 5 5 | 1 2 | 68 | | -0.515028 |
| 5 5 | 2 2 | 69 | | 0.266478 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | -0.025351 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | 0.029800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023465
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= 1.044767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990987 26.966118
2 1.044727 28.428455
Converged root to diff. 0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.180981668335022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2007 %
Double Excitation Contribution (+/-): 0.3495 % / 0.4497 %
||T1||/||T2|| : 11.1406
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 | | 0.236082 |
| 2 2 | 1 1 | 40 | | 0.278306 |
| 3 3 | 1 1 | 47 | | 0.278306 |
| 5 5 | 1 2 | 68 | | 0.225793 |
| 6 6 | 1 1 | 82 | | 0.597687 |
| 7 7 | 1 1 | 89 | | 0.597687 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9576 %
Double Excitation Contribution (+/-): 0.2598 % / 0.7826 %
||T1||/||T2|| : 9.7433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.232149 |
| 3 3 | 1 1 | 47 | | 0.232149 |
| 6 6 | 1 1 | 82 | | -0.662873 |
| 7 7 | 1 1 | 89 | | 0.662873 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | 0.032251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020420
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.990987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.990944 26.964961
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 -198.234764111887614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2024 %
Double Excitation Contribution (+/-): 0.3486 % / 0.4490 %
||T1||/||T2|| : 11.1524
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 | | 0.236076 |
| 2 2 | 1 1 | 40 | | 0.278272 |
| 3 3 | 1 1 | 47 | | 0.278272 |
| 5 5 | 1 2 | 68 | | 0.225779 |
| 6 6 | 1 1 | 82 | | 0.597713 |
| 7 7 | 1 1 | 89 | | 0.597713 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.023606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199201
Printed all double excitations greater than 0.017862
*******************************************************************************
--------------------------
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= 1.106464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4312657704 11.7353385739
2 0.8933160797 24.3083670655
3 1.1044795090 30.0544162710
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.794442438959862
@@ 2 2 -198.332392129623912
@@ 2 3 -198.121228700333774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3366 %
Double Excitation Contribution : 3.6634 %
||T1||/||T2|| : 5.1281
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 | | 0.937021 |
| 5 6 | 2 1 | 53 | | -0.279408 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075747 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057650 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
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 | | 0.268709 |
| 5 6 | 2 1 | 53 | | 0.921572 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048808 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076102 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060542 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051311 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056922 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.054009 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.051442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
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 | | 0.951895 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060298 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063797 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139174 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
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= 1.104480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431266 11.735357
2 0.893314 24.308302
3 1.104476 30.054315
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.121232425228811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3366 %
Double Excitation Contribution : 3.6634 %
||T1||/||T2|| : 5.1281
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 | | 0.937022 |
| 5 6 | 2 1 | 53 | | -0.279404 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075747 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057650 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
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 | | 0.268700 |
| 5 6 | 2 1 | 53 | | 0.921575 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048808 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.076102 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060542 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051311 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056922 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.054009 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.051443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
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 | | 0.951896 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | -0.060298 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.063797 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.139173 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.094199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
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= 0.893314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431398 11.738937
2 0.893253 24.306646
Converged root to diff. 0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.332455364841991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3581 %
Double Excitation Contribution : 3.6419 %
||T1||/||T2|| : 5.1437
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 | | 0.937246 |
| 5 6 | 2 1 | 53 | | -0.279048 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.075390 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057451 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5127 %
Double Excitation Contribution : 5.4873 %
||T1||/||T2|| : 4.1502
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 | | 0.268083 |
| 5 6 | 2 1 | 53 | | 0.922200 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.048390 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.075213 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.059711 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.051031 |
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | -0.056745 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053573 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.050854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431676 11.746496
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431676 11.746493
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 -198.794032518156712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3987 %
Double Excitation Contribution : 3.6013 %
||T1||/||T2|| : 5.1738
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 | | 0.937658 |
| 5 6 | 2 1 | 53 | | -0.278419 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.074699 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | -0.057061 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | -0.045503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
*******************************************************************************
--------------------------
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= 1.074299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695110573 10.0549073509
2 0.8704028834 23.6848672776
3 1.0728364846 29.1933657772
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -198.856197151988596
@@ 2 2 -198.355305325922842
@@ 2 3 -198.152871724708234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2358 % / 0.8652 %
||T1||/||T2|| : 9.4781
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 | | 0.939692 |
| 5 6 | 2 1 | 53 | | -0.311554 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032587 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027723 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3160 %
Double Excitation Contribution (+/-): 0.4173 % / 1.2667 %
||T1||/||T2|| : 7.6407
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 | | 0.299571 |
| 5 6 | 2 1 | 53 | | 0.918288 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.031195 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026317 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030352 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027607 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4562 %
Double Excitation Contribution (+/-): 0.7125 % / 1.8313 %
||T1||/||T2|| : 6.1897
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 | | 0.950594 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.034314 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.049580 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.036619 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.070202 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
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= 1.072836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369510 10.054891
2 0.870399 23.684751
3 1.072830 29.193202
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.152877736649259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2358 % / 0.8652 %
||T1||/||T2|| : 9.4781
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 | | 0.939693 |
| 5 6 | 2 1 | 53 | | -0.311550 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032587 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027723 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3159 %
Double Excitation Contribution (+/-): 0.4173 % / 1.2667 %
||T1||/||T2|| : 7.6407
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 | | 0.299565 |
| 5 6 | 2 1 | 53 | | 0.918291 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.031195 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026317 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030352 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027607 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.026158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4562 %
Double Excitation Contribution (+/-): 0.7125 % / 1.8313 %
||T1||/||T2|| : 6.1897
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 | | 0.950596 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.034314 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.049580 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.036619 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.070201 |
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.048149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
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= 0.870399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369630 10.058142
2 0.870313 23.682419
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.355395310765687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9057 %
Double Excitation Contribution (+/-): 0.2346 % / 0.8597 %
||T1||/||T2|| : 9.5070
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 | | 0.939850 |
| 5 6 | 2 1 | 53 | | -0.311193 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032421 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027632 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3385 %
Double Excitation Contribution (+/-): 0.4116 % / 1.2500 %
||T1||/||T2|| : 7.6932
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 | | 0.298925 |
| 5 6 | 2 1 | 53 | | 0.918682 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.030795 |
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | 0.026082 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.030166 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.027460 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | 0.025957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025780
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369921 10.066071
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369921 10.066073
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 -198.855786823480230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.2321 % / 0.8479 %
||T1||/||T2|| : 9.5705
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 | | 0.940163 |
| 5 6 | 2 1 | 53 | | -0.310507 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.032039 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.027427 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.028750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020784
*******************************************************************************
--------------------------
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= 1.106464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4312657704 11.7353385739
2 0.8933160797 24.3083670655
3 1.1044795090 30.0544162710
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.794442438959862
@@ 3 2 -198.332392129623912
@@ 3 3 -198.121228700333774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3366 %
Double Excitation Contribution : 3.6634 %
||T1||/||T2|| : 5.1281
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 | | 0.937021 |
| 5 7 | 2 1 | 56 | | -0.279408 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045712 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075747 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
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 | | 0.268709 |
| 5 7 | 2 1 | 56 | | 0.921572 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048808 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060542 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076102 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051311 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056922 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.051442 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.054009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
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 | | 0.951895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060298 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139174 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.094199 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
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= 1.104480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431266 11.735357
2 0.893314 24.308302
3 1.104476 30.054315
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.121232425228811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3366 %
Double Excitation Contribution : 3.6634 %
||T1||/||T2|| : 5.1281
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 | | 0.937022 |
| 5 7 | 2 1 | 56 | | -0.279404 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045712 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075747 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4353 %
Double Excitation Contribution : 5.5647 %
||T1||/||T2|| : 4.1195
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 | | 0.268700 |
| 5 7 | 2 1 | 56 | | 0.921575 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048808 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060542 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.076102 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051311 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056922 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.051443 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.054009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194356
Printed all double excitations greater than 0.047179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3942 %
Double Excitation Contribution : 7.6058 %
||T1||/||T2|| : 3.4854
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 | | 0.951896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | -0.060298 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.139173 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.094199 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.192244
Printed all double excitations greater than 0.055157
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= 0.893314
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431398 11.738937
2 0.893253 24.306646
Converged root to diff. 0.000061 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.332455364842019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3581 %
Double Excitation Contribution : 3.6419 %
||T1||/||T2|| : 5.1437
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 | | 0.937246 |
| 5 7 | 2 1 | 56 | | -0.279048 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045640 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.075390 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5127 %
Double Excitation Contribution : 5.4873 %
||T1||/||T2|| : 4.1502
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 | | 0.268083 |
| 5 7 | 2 1 | 56 | | 0.922200 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.048390 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.059711 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.075213 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.051031 |
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | -0.056745 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.050854 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194435
Printed all double excitations greater than 0.046850
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431676 11.746496
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431676 11.746493
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 -198.794032518156712
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3987 %
Double Excitation Contribution : 3.6013 %
||T1||/||T2|| : 5.1738
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 | | 0.937658 |
| 5 7 | 2 1 | 56 | | -0.278419 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | -0.045503 |
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.074699 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | -0.057061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196366
Printed all double excitations greater than 0.037954
*******************************************************************************
--------------------------
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= 1.074299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695110573 10.0549073509
2 0.8704028834 23.6848672776
3 1.0728364846 29.1933657772
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -198.856197151988624
@@ 3 2 -198.355305325922842
@@ 3 3 -198.152871724708234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2358 % / 0.8652 %
||T1||/||T2|| : 9.4781
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 | | 0.939692 |
| 5 7 | 2 1 | 56 | | -0.311554 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032587 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029194 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3160 %
Double Excitation Contribution (+/-): 0.4173 % / 1.2667 %
||T1||/||T2|| : 7.6407
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 | | 0.299571 |
| 5 7 | 2 1 | 56 | | 0.918288 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026317 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.031195 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030352 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027607 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4562 %
Double Excitation Contribution (+/-): 0.7125 % / 1.8313 %
||T1||/||T2|| : 6.1897
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 | | 0.950594 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.034314 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.049580 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.070202 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048149 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.036619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
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= 1.072836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369510 10.054891
2 0.870399 23.684751
3 1.072830 29.193202
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.152877736649259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.2358 % / 0.8652 %
||T1||/||T2|| : 9.4781
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 | | 0.939693 |
| 5 7 | 2 1 | 56 | | -0.311550 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032587 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029194 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3159 %
Double Excitation Contribution (+/-): 0.4173 % / 1.2667 %
||T1||/||T2|| : 7.6407
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 | | 0.299565 |
| 5 7 | 2 1 | 56 | | 0.918291 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026317 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.031195 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030352 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027607 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.026158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4562 %
Double Excitation Contribution (+/-): 0.7125 % / 1.8313 %
||T1||/||T2|| : 6.1897
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 | | 0.950596 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.034314 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.049580 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.070201 |
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.048149 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | 0.036619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.197440
Printed all double excitations greater than 0.031898
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= 0.870399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369630 10.058142
2 0.870313 23.682419
Converged root to diff. 0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.355395310765715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9057 %
Double Excitation Contribution (+/-): 0.2346 % / 0.8597 %
||T1||/||T2|| : 9.5070
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 | | 0.939850 |
| 5 7 | 2 1 | 56 | | -0.311193 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032421 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029056 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3385 %
Double Excitation Contribution (+/-): 0.4116 % / 1.2500 %
||T1||/||T2|| : 7.6932
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 | | 0.298925 |
| 5 7 | 2 1 | 56 | | 0.918682 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | 0.026082 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.030795 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.030166 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.027460 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | 0.025957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.025780
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369630
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369921 10.066071
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369921 10.066073
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 -198.855786823480258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9200 %
Double Excitation Contribution (+/-): 0.2321 % / 0.8479 %
||T1||/||T2|| : 9.5705
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 | | 0.940163 |
| 5 7 | 2 1 | 56 | | -0.310507 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.032039 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.028750 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.027427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020784
*******************************************************************************
--------------------------
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= 1.084297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8756696471 23.8281832077
2 1.0717555133 29.1639510528
3 1.0765039574 29.2931627895
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.350038562238893
@@ 4 2 -198.153952695971924
@@ 4 3 -198.149204251877904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8793 %
Double Excitation Contribution : 99.1207 %
||T1||/||T2|| : 0.0942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.065285 |
| 7 6 | 1 1 | 30 | | -0.065285 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886641 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263224 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263224 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018754
Printed all double excitations greater than 0.199119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3797 %
Double Excitation Contribution : 3.6203 %
||T1||/||T2|| : 5.1597
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 | | -0.671227 |
| 7 6 | 1 1 | 30 | | 0.671227 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038720 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038720 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038720 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038720 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038729 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1252 %
Double Excitation Contribution : 4.8748 %
||T1||/||T2|| : 4.4174
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 | | 0.669834 |
| 7 6 | 1 1 | 30 | | 0.669834 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.091961 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045269 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044158
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= 1.076504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.875921 23.835033
2 1.071750 29.163797
3 1.076502 29.293099
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.149206607901249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8818 %
Double Excitation Contribution : 99.1182 %
||T1||/||T2|| : 0.0943
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 | | -0.065380 |
| 7 6 | 1 1 | 30 | | -0.065380 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886569 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263259 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263259 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018780
Printed all double excitations greater than 0.199116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3808 %
Double Excitation Contribution : 3.6192 %
||T1||/||T2|| : 5.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.671235 |
| 7 6 | 1 1 | 30 | | 0.671235 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038710 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038710 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038710 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038710 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038721 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1245 %
Double Excitation Contribution : 4.8755 %
||T1||/||T2|| : 4.4171
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 | | 0.669833 |
| 7 6 | 1 1 | 30 | | 0.669833 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.092049 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.045258 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195064
Printed all double excitations greater than 0.044161
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= 1.071750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.876075 23.839201
2 1.071744 29.163631
Converged root to diff. 0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.153964467135950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8827 %
Double Excitation Contribution : 99.1173 %
||T1||/||T2|| : 0.0944
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 | | -0.065415 |
| 7 6 | 1 1 | 30 | | -0.065415 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.886524 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.263281 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.263281 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.203630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.018790
Printed all double excitations greater than 0.199115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.1636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3808 %
Double Excitation Contribution : 3.6192 %
||T1||/||T2|| : 5.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.671235 |
| 7 6 | 1 1 | 30 | | 0.671235 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.038710 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.038710 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | 0.038710 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | 0.038710 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.038721 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.038721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038048
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.882090 24.002888
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.882090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881913 23.998071
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.881913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.881918 23.998213
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.343790091707717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9465 %
Double Excitation Contribution : 99.0535 %
||T1||/||T2|| : 0.0978
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 | | -0.067801 |
| 7 6 | 1 1 | 30 | | -0.067801 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.884782 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | 3725 | 0.264094 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | 3792 | 0.264094 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | 0.206745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.019458
Printed all double excitations greater than 0.199051
*******************************************************************************
--------------------------
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= 1.077339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8394680454 22.8430875163
2 1.0447514890 28.4291341701
3 1.0735214176 29.2120037524
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.386240163884025
@@ 4 2 -198.180956720358353
@@ 4 3 -198.152186791702604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5603 %
Double Excitation Contribution (+/-): 0.2965 % / 97.1432 %
||T1||/||T2|| : 0.1621
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 | | -0.111013 |
| 7 6 | 1 1 | 30 | | 0.111013 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889994 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260329 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.032002
Printed all double excitations greater than 0.197423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2601 % / 0.7835 %
||T1||/||T2|| : 9.7376
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 | | 0.232182 |
| 3 2 | 1 1 | 10 | | 0.232182 |
| 6 7 | 1 1 | 37 | | 0.662857 |
| 7 6 | 1 1 | 30 | | 0.662857 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006099 |
| 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004319 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005465 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005275 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005658 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005135 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005066 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006099 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005135 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005066 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005658 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006861 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004604 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006131 |
| 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004319 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005465 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005275 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006131 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006861 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004604 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004294 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005337 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004288 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004561 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004132 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004561 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004132 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004288 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005337 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006862 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010881 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013723 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014554 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004148 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005560 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009684 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007309 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009905 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005801 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010881 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013723 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010159 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004685 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016232 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006862 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005560 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009684 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007309 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009905 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005039 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016232 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017723 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005801 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010159 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004685 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005039 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014554 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017723 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004148 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004923 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004923 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004095 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007321 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012923 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007199 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004509 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009155 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005476 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004395 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008555 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004692 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006581 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004395 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008555 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016333 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017982 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013344 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016698 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009155 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005476 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016333 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017982 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013344 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016698 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006581 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004692 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012923 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007199 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007321 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004509 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006303 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.004086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5515 %
Double Excitation Contribution (+/-): 0.3143 % / 1.1343 %
||T1||/||T2|| : 8.2483
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 | | -0.677525 |
| 7 6 | 1 1 | 30 | | 0.677525 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024071
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= 1.073521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.839603 22.846756
2 1.044744 28.428932
3 1.073514 29.211808
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.152193970966380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5637 %
Double Excitation Contribution (+/-): 0.2965 % / 97.1398 %
||T1||/||T2|| : 0.1622
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 | | -0.111088 |
| 7 6 | 1 1 | 30 | | 0.111088 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889958 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260339 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.032023
Printed all double excitations greater than 0.197420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9564 %
Double Excitation Contribution (+/-): 0.2601 % / 0.7835 %
||T1||/||T2|| : 9.7376
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 | | 0.232182 |
| 3 2 | 1 1 | 10 | | 0.232182 |
| 6 7 | 1 1 | 37 | | 0.662857 |
| 7 6 | 1 1 | 30 | | 0.662857 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006099 |
| 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004319 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005465 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005275 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005658 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005135 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005066 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006099 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005135 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005066 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005658 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006861 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004604 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006131 |
| 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004319 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005465 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005275 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006131 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006861 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004604 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004294 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005337 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004288 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004561 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004132 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004561 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004132 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004288 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005337 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006862 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010881 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013723 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014554 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004148 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005560 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009684 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007309 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009905 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005801 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010881 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013723 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010159 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004685 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016232 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006862 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005560 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009684 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007309 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009905 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005039 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016232 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017723 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005801 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010159 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004685 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005039 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014554 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017723 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004148 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004923 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004923 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004095 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007321 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012923 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007199 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004509 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009155 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005476 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004395 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008555 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004692 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006581 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004395 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008555 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016333 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017982 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013344 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016698 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009155 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005476 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016333 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017982 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013344 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016698 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006581 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004692 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012923 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007199 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007321 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004509 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006303 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.004086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5513 %
Double Excitation Contribution (+/-): 0.3143 % / 1.1345 %
||T1||/||T2|| : 8.2478
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 | | -0.677525 |
| 7 6 | 1 1 | 30 | | 0.677525 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.041555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.024073
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= 1.044744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.840612 22.874216
2 1.044726 28.428445
Converged root to diff. 0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.180982039569955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5904 %
Double Excitation Contribution (+/-): 0.2963 % / 97.1133 %
||T1||/||T2|| : 0.1631
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 | | -0.111686 |
| 7 6 | 1 1 | 30 | | 0.111686 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889591 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.260492 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.260492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.032190
Printed all double excitations greater than 0.197393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9577 %
Double Excitation Contribution (+/-): 0.2598 % / 0.7825 %
||T1||/||T2|| : 9.7437
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 | | 0.232148 |
| 3 2 | 1 1 | 10 | | 0.232148 |
| 6 7 | 1 1 | 37 | | 0.662874 |
| 7 6 | 1 1 | 30 | | 0.662874 |
+-----------------------------------------------------------------------------+
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.006097 |
| 8 2 6 1 | 1 1 1 2 | 52 8 | (-) 528 | 0.004318 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | 0.005457 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.005267 |
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005656 |
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.005131 |
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | 0.005064 |
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.006097 |
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.005131 |
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | 0.005064 |
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005656 |
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.006858 |
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | 0.004602 |
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.006129 |
| 3 5 1 6 | 1 4 2 1 | 8 55 | (-) 3680 | -0.004318 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.005457 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.005267 |
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.006129 |
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.006858 |
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | 0.004602 |
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004292 |
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.005333 |
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.004287 |
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.004559 |
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.004131 |
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.004559 |
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.004131 |
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.004287 |
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.005333 |
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.006860 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.010865 |
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.013708 |
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.004086 |
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014538 |
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | -0.004147 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.005553 |
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.009675 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007302 |
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009897 |
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.005798 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.010865 |
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.013708 |
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.004086 |
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.010157 |
| 8 5 5 5 | 3 13 2 1 | 29 66 | (-) 7448 | 0.004680 |
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.016217 |
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.006860 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.005553 |
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.009675 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007302 |
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009897 |
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | 0.005038 |
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.016217 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.017707 |
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.005798 |
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.010157 |
| 4 6 1 6 | 3 1 2 1 | 6 82 | (-) 8113 | 0.004680 |
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | 0.005038 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014538 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.017707 |
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | 0.004147 |
| 8 6 2 1 | 1 1 1 2 | 22 8 | (-) 9207 | 0.004920 |
| 7 5 1 2 | 1 4 2 1 | 8 25 | (-) 10349 | -0.004920 |
| 4 1 6 6 | 1 6 1 1 | 53 58 | (+) 12638 | -0.004093 |
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007316 |
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.012912 |
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.007195 |
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004510 |
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.009145 |
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.005472 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (+) 14884 | -0.004393 |
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.008551 |
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.004688 |
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.006576 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (+) 14212 | -0.004393 |
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.008551 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | 0.016320 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | -0.017971 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.013337 |
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.016691 |
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.009145 |
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.005472 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | 0.016320 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | -0.017971 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.013337 |
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.016691 |
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.006576 |
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.004688 |
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.012912 |
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.007195 |
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007316 |
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004510 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.006294 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | 0.006294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.004084
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.840612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847379 23.058350
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847167 23.052586
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847173 23.052763
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.378534736736640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7765 %
Double Excitation Contribution (+/-): 0.2952 % / 96.9284 %
||T1||/||T2|| : 0.1690
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 | | -0.115757 |
| 7 6 | 1 1 | 30 | | 0.115757 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.887272 |
| 8 5 6 6 | 2 4 1 1 | 53 55 | (-) 3725 | -0.261351 |
| 8 5 6 6 | 1 5 1 1 | 52 56 | (-) 3792 | -0.261351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.033326
Printed all double excitations greater than 0.197204
*******************************************************************************
--------------------------
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= 1.005394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8285029712 22.5447126680
2 0.9131080929 24.8469351406
3 1.0036290486 27.3101356444
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.397205238135655
@@ 5 2 -198.312600116437693
@@ 5 3 -198.222079160766810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8944 %
Double Excitation Contribution : 4.1056 %
||T1||/||T2|| : 4.8329
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 | | 0.311602 |
| 3 7 | 1 1 | 90 | | 0.311602 |
| 5 1 | 1 3 | 29 | | 0.847999 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075959 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043666 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8093 %
Double Excitation Contribution : 4.1907 %
||T1||/||T2|| : 4.7815
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 | | 0.689079 |
| 3 7 | 1 1 | 90 | | -0.689079 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044193 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044193 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066752 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5276 %
Double Excitation Contribution : 5.4724 %
||T1||/||T2|| : 4.1561
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 | | 0.585614 |
| 3 7 | 1 1 | 90 | | 0.585614 |
| 5 1 | 1 3 | 29 | | -0.444786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.052898 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.052898 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059050 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194451
Printed all double excitations greater than 0.046787
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= 1.003629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828504 22.544736
2 0.913106 24.846870
3 1.003626 27.310063
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.222081812645769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8944 %
Double Excitation Contribution : 4.1056 %
||T1||/||T2|| : 4.8329
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 | | 0.311612 |
| 3 7 | 1 1 | 90 | | 0.311612 |
| 5 1 | 1 3 | 29 | | 0.847991 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075958 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043665 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8093 %
Double Excitation Contribution : 4.1907 %
||T1||/||T2|| : 4.7815
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 | | 0.689079 |
| 3 7 | 1 1 | 90 | | -0.689079 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044193 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044193 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066752 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5276 %
Double Excitation Contribution : 5.4724 %
||T1||/||T2|| : 4.1561
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 | | 0.585613 |
| 3 7 | 1 1 | 90 | | 0.585613 |
| 5 1 | 1 3 | 29 | | -0.444790 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.052898 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.052898 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.059050 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.059050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.194451
Printed all double excitations greater than 0.046787
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= 0.913106
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828576 22.546703
2 0.913041 24.845122
Converged root to diff. 0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.312666740200569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9066 %
Double Excitation Contribution : 4.0934 %
||T1||/||T2|| : 4.8404
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 | | 0.312187 |
| 3 7 | 1 1 | 90 | | 0.312187 |
| 5 1 | 1 3 | 29 | | 0.847668 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075789 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043580 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195864
Printed all double excitations greater than 0.040464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8302 %
Double Excitation Contribution : 4.1698 %
||T1||/||T2|| : 4.7940
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 | | 0.689160 |
| 3 7 | 1 1 | 90 | | -0.689160 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | 0.044075 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.044075 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.066563 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.066563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040840
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.828576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.828642 22.548505
Converged root to diff. -0.000066 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.397065875772654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.5485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9175 %
Double Excitation Contribution : 4.0825 %
||T1||/||T2|| : 4.8472
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 | | 0.312683 |
| 3 7 | 1 1 | 90 | | 0.312683 |
| 5 1 | 1 3 | 29 | | 0.847391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.075635 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | 2729 | -0.043504 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | -0.068487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195875
Printed all double excitations greater than 0.040410
*******************************************************************************
--------------------------
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= 0.889167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6769830466 18.4216457851
2 0.8549767730 23.2651014612
3 0.8900702908 24.2200446564
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.548725162702084
@@ 5 2 -198.370731436300275
@@ 5 3 -198.335637918534161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2168 %
Double Excitation Contribution (+/-): 0.1678 % / 0.6154 %
||T1||/||T2|| : 11.2550
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 | | 0.930363 |
| 5 1 | 2 3 | 30 | | -0.338731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007794 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009927 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004244 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007132 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007132 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004809 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004070 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010507 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006194 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006194 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015639 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011669 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004218 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004666 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003679 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009688 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009688 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016060 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008935 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004689 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004689 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008350 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003825 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004842 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006950 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010495 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007588 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005412 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008424 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010913 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003905 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004147 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004988 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005412 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004567 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008424 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010913 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003905 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004147 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004988 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004570 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010014 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005453 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003742 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003900 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005453 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003742 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003900 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010065 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004941 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004077 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010466 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014357 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005227 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004941 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004077 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010466 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014357 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005227 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008958 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005736 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003822 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009332 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006884 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005044 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004137 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005894 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006050 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006959 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008619 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005598 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005198 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004733 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004733 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008958 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005736 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003822 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009332 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006884 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005044 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004137 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005894 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006050 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006959 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008619 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005598 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004733 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005198 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3785 % / 0.7441 %
||T1||/||T2|| : 9.3850
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 | | 0.685391 |
| 3 7 | 1 1 | 90 | | 0.685391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022407 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6399 %
Double Excitation Contribution (+/-): 0.3395 % / 1.0205 %
||T1||/||T2|| : 8.5162
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 | | -0.696493 |
| 3 7 | 1 1 | 90 | | 0.696493 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024747 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.890070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676983 18.421636
2 0.854979 23.265153
3 0.890072 24.220100
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 -198.335635893775475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2168 %
Double Excitation Contribution (+/-): 0.1678 % / 0.6154 %
||T1||/||T2|| : 11.2550
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 | | 0.930363 |
| 5 1 | 2 3 | 30 | | -0.338731 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007794 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009927 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004244 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007132 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007132 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004809 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004070 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010507 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006194 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006194 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015639 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011669 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004218 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004666 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003679 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009688 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009688 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016060 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008935 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004689 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004689 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008350 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003825 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004842 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006950 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010495 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007588 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005412 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008424 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010913 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003905 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004147 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004988 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005412 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004567 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008424 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010913 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003905 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004147 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004988 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004570 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010015 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005453 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003742 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003900 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005453 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003742 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003900 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010065 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004941 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004077 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010466 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014357 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005227 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004941 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004077 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010466 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014357 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005227 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008958 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005736 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003822 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009332 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006884 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005044 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004137 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005894 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006050 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006959 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008619 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005598 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005198 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004733 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004733 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008958 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005736 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003822 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009332 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006884 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005044 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004137 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005894 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006050 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006959 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008619 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005598 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004733 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005198 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199215
Printed all double excitations greater than 0.003540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8774 %
Double Excitation Contribution (+/-): 0.3785 % / 0.7441 %
||T1||/||T2|| : 9.3850
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 | | 0.685391 |
| 3 7 | 1 1 | 90 | | 0.685391 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022407 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6399 %
Double Excitation Contribution (+/-): 0.3395 % / 1.0205 %
||T1||/||T2|| : 8.5162
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 | | -0.696493 |
| 3 7 | 1 1 | 90 | | 0.696493 |
+-----------------------------------------------------------------------------+
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.024747 |
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.024747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023324
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= 0.854979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677014 18.422484
2 0.854946 23.264273
Converged root to diff. 0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.370761887288040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2172 %
Double Excitation Contribution (+/-): 0.1677 % / 0.6151 %
||T1||/||T2|| : 11.2584
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 | | 0.930371 |
| 5 1 | 2 3 | 30 | | -0.338710 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003854 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007791 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009923 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007155 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004243 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007129 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007129 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004808 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004069 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003725 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010505 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006351 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006192 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006192 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015631 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011664 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004213 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006880 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004665 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003678 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009683 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009683 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016056 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008932 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004687 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004687 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008349 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003826 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004841 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006949 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004005 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010491 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007586 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005410 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008418 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010905 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003904 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004144 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004985 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003619 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005063 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005063 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005410 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004566 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008418 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010905 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003904 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004144 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004985 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003619 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004569 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003712 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.010009 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005452 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003741 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003899 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005452 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003741 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003899 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010061 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003591 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004939 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004078 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003980 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010461 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014351 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005226 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003843 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004939 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004078 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003980 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010461 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003843 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014351 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005226 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008953 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005733 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003820 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009327 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006879 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005042 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004135 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005891 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006048 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006955 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008616 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005597 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005197 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004731 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004731 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008953 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005733 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003820 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009327 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006879 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005042 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004135 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005891 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006048 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006955 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008616 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005597 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004731 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005197 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199216
Printed all double excitations greater than 0.003539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8788 %
Double Excitation Contribution (+/-): 0.3780 % / 0.7432 %
||T1||/||T2|| : 9.3911
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 | | 0.685400 |
| 3 7 | 1 1 | 90 | | 0.685400 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | 0.022392 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.022392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021177
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677172 18.426793
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677172 18.426791
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.548536069146564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2201 %
Double Excitation Contribution (+/-): 0.1672 % / 0.6127 %
||T1||/||T2|| : 11.2793
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 | | 0.930433 |
| 5 1 | 2 3 | 30 | | -0.338577 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003852 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.007775 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009899 |
| 5 1 1 1 | 2 2 2 2 | 16 15 | (-) 1360 | -0.007151 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.004238 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.007119 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.007119 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1452 | -0.004799 |
| 5 1 1 1 | 13 3 1 2 | 13 16 | (-) 1453 | 0.004065 |
| 5 1 1 1 | 1 3 2 2 | 15 16 | (-) 1455 | 0.003721 |
| 5 1 1 1 | 2 3 1 3 | 2 29 | (-) 2690 | -0.010495 |
| 5 1 1 1 | 4 3 1 3 | 4 29 | (-) 2692 | 0.006347 |
| 5 1 1 1 | 13 3 1 3 | 13 29 | (-) 2701 | -0.006180 |
| 5 1 1 1 | 6 3 2 3 | 20 29 | (-) 2708 | -0.006180 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.015571 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.011644 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (-) 2729 | 0.004205 |
| 5 1 1 1 | 1 4 1 3 | 1 30 | (-) 2785 | 0.006875 |
| 5 1 1 1 | 2 4 1 3 | 2 30 | (-) 2786 | 0.004667 |
| 5 1 1 1 | 3 4 1 3 | 3 30 | (-) 2787 | -0.003673 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.009651 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.009651 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.016026 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.008909 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.004677 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.004677 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.008336 |
| 5 1 1 1 | 11 5 3 3 | 39 31 | (-) 2919 | 0.003824 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.004837 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | 0.006947 |
| 5 1 1 1 | 8 8 3 3 | 36 34 | (-) 3204 | -0.004002 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.010473 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.007575 |
| 7 1 3 1 | 6 3 1 3 | 55 29 | (-) 2743 | -0.005403 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.008383 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.010864 |
| 7 1 3 1 | 5 4 1 3 | 54 30 | (-) 2838 | 0.003902 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.004131 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.004973 |
| 7 1 3 1 | 1 7 1 3 | 50 33 | (-) 3122 | 0.003615 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.005061 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.005061 |
| 1 1 5 1 | 6 3 1 3 | 62 29 | (-) 2750 | -0.005403 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.004562 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.008383 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.010864 |
| 1 1 5 1 | 5 4 1 3 | 61 30 | (-) 2845 | 0.003902 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.004131 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.004973 |
| 1 1 5 1 | 1 7 1 3 | 57 33 | (-) 3129 | 0.003615 |
| 2 1 6 1 | 3 2 1 3 | 85 28 | (+) 2677 | -0.004568 |
| 2 1 6 1 | 7 2 1 3 | 89 28 | (+) 2681 | -0.003713 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | (-) 2687 | 0.009979 |
| 5 2 1 2 | 12 4 2 1 | 26 43 | (-) 4058 | -0.005447 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.003738 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.003891 |
| 5 3 1 3 | 5 4 2 1 | 19 50 | (-) 4723 | -0.005447 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.003738 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.003891 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.010046 |
| 3 5 7 5 | 7 2 1 2 | 96 69 | (-) 6624 | 0.003587 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.004923 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004079 |
| 6 6 2 6 | 1 2 1 1 | 43 83 | (+) 7915 | -0.003978 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.010430 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.014327 |
| 1 6 5 6 | 13 2 2 1 | 82 83 | (-) 7954 | -0.005216 |
| 2 6 6 6 | 1 1 1 1 | 83 82 | (-) 7859 | 0.003838 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.004923 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004079 |
| 5 7 1 7 | 8 2 3 1 | 36 90 | (+) 8580 | -0.003978 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.010430 |
| 1 7 5 7 | 7 1 2 1 | 76 89 | (-) 8524 | 0.003838 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.014327 |
| 1 7 5 7 | 6 2 2 1 | 75 90 | (-) 8619 | -0.005216 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008918 |
| 1 2 6 1 | 1 1 1 3 | 53 15 | (-) 10125 | 0.005718 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.003814 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009292 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.006854 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (-) 10631 | -0.005031 |
| 2 1 5 2 | 7 1 1 1 | 45 22 | (+) 10593 | 0.004128 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.005856 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.006020 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.006928 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.008603 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.005588 |
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | -0.005170 |
| 2 5 5 6 | 7 4 2 1 | 52 55 | (-) 12844 | -0.004713 |
| 2 8 5 7 | 7 1 2 1 | 52 66 | (-) 13592 | 0.004713 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008918 |
| 1 3 7 1 | 1 1 1 3 | 56 15 | (-) 14752 | 0.005718 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.003814 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009292 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.006854 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (-) 15459 | -0.005031 |
| 3 1 5 3 | 7 1 1 1 | 45 25 | (+) 15421 | 0.004128 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.005856 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.006020 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.006928 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.008603 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.005588 |
| 4 8 6 6 | 3 2 1 1 | 55 53 | (-) 17335 | 0.004713 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.005170 |
| 4 5 6 7 | 3 4 1 1 | 55 58 | (-) 17675 | 0.004713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.003532
*******************************************************************************
--------------------------
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= 0.982837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7228068716 19.6685754930
2 0.7888117281 21.4646590020
3 0.9831585872 26.7531060546
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.502901337709915
@@ 6 2 -198.436896481243451
@@ 6 3 -198.242549622156304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6440 %
Double Excitation Contribution : 8.3560 %
||T1||/||T2|| : 3.3117
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 | | 0.907842 |
| 5 2 | 2 1 | 23 | | -0.279974 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.162306 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063576 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071371 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095496 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4522 %
Double Excitation Contribution : 4.5478 %
||T1||/||T2|| : 4.5813
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 | | 0.964455 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.062133 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054429 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.057362 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052649 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044734 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064652 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0035 %
Double Excitation Contribution : 4.9965 %
||T1||/||T2|| : 4.3605
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 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.054752 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.054384 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.050515 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045702 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052012 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.063132 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048862 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044706
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.983159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722807 19.668568
2 0.788812 21.464675
3 0.983159 26.753118
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.242549197662811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6440 %
Double Excitation Contribution : 8.3560 %
||T1||/||T2|| : 3.3117
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 | | 0.907842 |
| 5 2 | 2 1 | 23 | | -0.279974 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.162306 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063576 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071371 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095496 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4522 %
Double Excitation Contribution : 4.5478 %
||T1||/||T2|| : 4.5813
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 | | 0.964456 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.062133 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054429 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.057362 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052649 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044734 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064652 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0035 %
Double Excitation Contribution : 4.9965 %
||T1||/||T2|| : 4.3605
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 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | 0.054752 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.054384 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | 1995 | -0.050515 |
| 5 5 1 6 | 3 8 3 1 | 31 59 | 5599 | -0.045702 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.052012 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.063132 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.048862 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044706
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= 0.788812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723020 19.674374
2 0.788621 21.459459
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= 0.788621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723020 19.674378
2 0.788620 21.459451
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 -198.437087858878471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7362 %
Double Excitation Contribution : 8.2638 %
||T1||/||T2|| : 3.3318
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 | | 0.908383 |
| 5 2 | 2 1 | 23 | | -0.279814 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160911 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.063127 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071220 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.095012 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.087070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4955 %
Double Excitation Contribution : 4.5045 %
||T1||/||T2|| : 4.6044
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 | | 0.964658 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.061764 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | -0.054238 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.056987 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.052283 |
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.044371 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.064212 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.047523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723089 19.676256
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.502619078551049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7655 %
Double Excitation Contribution : 8.2345 %
||T1||/||T2|| : 3.3383
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 | | 0.908555 |
| 5 2 | 2 1 | 23 | | -0.279771 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.160461 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.062984 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | -0.071169 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | -0.094849 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.086859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191589
Printed all double excitations greater than 0.057392
*******************************************************************************
--------------------------
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= 0.972966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6771098691 18.4250967999
2 0.7695967740 20.9417935038
3 0.9740747824 26.5059231543
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.548598340238811
@@ 6 2 -198.456111435330712
@@ 6 3 -198.251633426876737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2155 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5297 %
||T1||/||T2|| : 7.4188
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 | | 0.936189 |
| 5 2 | 2 1 | 23 | | -0.304697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061438 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044482 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030560 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4002 % / 1.0063 %
||T1||/||T2|| : 8.3722
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 | | 0.980880 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031585 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026724 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028764 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028414 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028154 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.3697 % / 1.1584 %
||T1||/||T2|| : 8.0275
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 | | 0.971566 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.026950 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.027014 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024795 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.028331 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029361 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024869 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677111 18.425123
2 0.769600 20.941885
3 0.974078 26.506005
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.251630437099777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2155 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5297 %
||T1||/||T2|| : 7.4188
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 | | 0.936189 |
| 5 2 | 2 1 | 23 | | -0.304697 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.061438 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044482 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030560 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4002 % / 1.0063 %
||T1||/||T2|| : 8.3722
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 | | 0.980881 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031585 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026724 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028764 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028414 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.028154 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.3697 % / 1.1584 %
||T1||/||T2|| : 8.0275
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 | | 0.971567 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 7 7 1 3 | 7 21 | (-) 1927 | 0.026950 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | -0.027014 |
| 1 2 5 1 | 6 7 2 3 | 75 21 | (-) 1995 | -0.024795 |
| 2 1 5 1 | 6 4 2 3 | 51 30 | (+) 8551 | -0.028331 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029361 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.024869 |
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
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= 0.769600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677273 18.429548
2 0.769380 20.935907
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= 0.769380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677273 18.429543
2 0.769380 20.935891
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 -198.456328348226663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2359 %
Double Excitation Contribution (+/-): 0.2530 % / 1.5111 %
||T1||/||T2|| : 7.4622
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 | | 0.936371 |
| 5 2 | 2 1 | 23 | | -0.304321 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.060784 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044229 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030265 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.3960 % / 0.9959 %
||T1||/||T2|| : 8.4170
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 | | 0.980931 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.031401 |
| 1 2 5 1 | 5 7 2 3 | 74 21 | (-) 1994 | -0.026625 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.028579 |
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.028205 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027933 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.024429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677348 18.431566
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.548360609353665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.2523 % / 1.5032 %
||T1||/||T2|| : 7.4810
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 | | 0.936455 |
| 5 2 | 2 1 | 23 | | -0.304182 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.060505 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.044114 |
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.030149 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
*******************************************************************************
--------------------------
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= 0.982837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7228068716 19.6685754930
2 0.7888117281 21.4646590020
3 0.9831585872 26.7531060546
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.502901337709915
@@ 7 2 -198.436896481243451
@@ 7 3 -198.242549622156304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6440 %
Double Excitation Contribution : 8.3560 %
||T1||/||T2|| : 3.3117
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 | | 0.907842 |
| 5 3 | 2 1 | 26 | | -0.279974 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.162306 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063576 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071371 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095496 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4522 %
Double Excitation Contribution : 4.5478 %
||T1||/||T2|| : 4.5813
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 | | 0.964455 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.062133 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054429 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.057362 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047927 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064652 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044734 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0035 %
Double Excitation Contribution : 4.9965 %
||T1||/||T2|| : 4.3605
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 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.054752 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.054384 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.050515 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045702 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052012 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048862 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.063132 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044706
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.983159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.722807 19.668568
2 0.788812 21.464675
3 0.983159 26.753118
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.242549197662839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6440 %
Double Excitation Contribution : 8.3560 %
||T1||/||T2|| : 3.3117
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 | | 0.907842 |
| 5 3 | 2 1 | 26 | | -0.279974 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.162306 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063576 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071371 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095496 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191462
Printed all double excitations greater than 0.057814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4522 %
Double Excitation Contribution : 4.5478 %
||T1||/||T2|| : 4.5813
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 | | 0.964456 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.062133 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054429 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.057362 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047927 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064652 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044734 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195399
Printed all double excitations greater than 0.042651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0035 %
Double Excitation Contribution : 4.9965 %
||T1||/||T2|| : 4.3605
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 | | 0.956382 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | 0.054752 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.054384 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | 1998 | -0.050515 |
| 5 5 1 7 | 2 10 3 1 | 30 64 | 6078 | -0.045702 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.052012 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.048862 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.063132 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.049748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.194939
Printed all double excitations greater than 0.044706
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= 0.788812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723020 19.674374
2 0.788621 21.459459
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= 0.788621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723020 19.674378
2 0.788620 21.459451
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 -198.437087858878471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7362 %
Double Excitation Contribution : 8.2638 %
||T1||/||T2|| : 3.3318
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 | | 0.908383 |
| 5 3 | 2 1 | 26 | | -0.279814 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160911 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.063127 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071220 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.095012 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.087070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4955 %
Double Excitation Contribution : 4.5045 %
||T1||/||T2|| : 4.6044
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 | | 0.964658 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.061764 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | -0.054238 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.056987 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.047523 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.064212 |
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.044371 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.052283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042447
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.723020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.723089 19.676256
Converged root to diff. -0.000069 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.502619078551049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7655 %
Double Excitation Contribution : 8.2345 %
||T1||/||T2|| : 3.3383
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 | | 0.908555 |
| 5 3 | 2 1 | 26 | | -0.279771 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.160461 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.062984 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | -0.071169 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | -0.094849 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.086859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191589
Printed all double excitations greater than 0.057392
*******************************************************************************
--------------------------
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= 0.972966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6771098691 18.4250967999
2 0.7695967740 20.9417935038
3 0.9740747824 26.5059231543
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.548598340238811
@@ 7 2 -198.456111435330740
@@ 7 3 -198.251633426876737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2155 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5297 %
||T1||/||T2|| : 7.4188
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 | | 0.936189 |
| 5 3 | 2 1 | 26 | | -0.304697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061438 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044482 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030560 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4002 % / 1.0063 %
||T1||/||T2|| : 8.3722
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 | | 0.980880 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031585 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026724 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028764 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024638 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028154 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.3697 % / 1.1584 %
||T1||/||T2|| : 8.0275
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 | | 0.971566 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.026950 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.027014 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024795 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.028331 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024869 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029361 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677111 18.425123
2 0.769600 20.941885
3 0.974078 26.506005
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.251630437099777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2155 %
Double Excitation Contribution (+/-): 0.2548 % / 1.5297 %
||T1||/||T2|| : 7.4188
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 | | 0.936189 |
| 5 3 | 2 1 | 26 | | -0.304697 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.061438 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044482 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030560 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4002 % / 1.0063 %
||T1||/||T2|| : 8.3722
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 | | 0.980881 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031585 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026724 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028764 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024638 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.028154 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4719 %
Double Excitation Contribution (+/-): 0.3697 % / 1.1584 %
||T1||/||T2|| : 8.0275
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 | | 0.971567 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 10 7 1 3 | 10 21 | (-) 1930 | 0.026950 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | -0.027014 |
| 1 3 5 1 | 9 7 2 3 | 78 21 | (-) 1998 | -0.024795 |
| 1 1 7 1 | 9 8 1 3 | 64 34 | (+) 11760 | -0.028331 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.024869 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029361 |
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.026854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024723
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= 0.769600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677273 18.429548
2 0.769380 20.935907
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= 0.769380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677273 18.429543
2 0.769380 20.935891
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 -198.456328348226663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2359 %
Double Excitation Contribution (+/-): 0.2530 % / 1.5111 %
||T1||/||T2|| : 7.4622
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 | | 0.936371 |
| 5 3 | 2 1 | 26 | | -0.304321 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.060784 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044229 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030265 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.3960 % / 0.9959 %
||T1||/||T2|| : 8.4170
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 | | 0.980931 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.031401 |
| 1 3 5 1 | 8 7 2 3 | 77 21 | (-) 1997 | -0.026625 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.028579 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.024429 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027933 |
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023596
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.677273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.677348 18.431566
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.548360609353665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2446 %
Double Excitation Contribution (+/-): 0.2523 % / 1.5032 %
||T1||/||T2|| : 7.4810
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 | | 0.936455 |
| 5 3 | 2 1 | 26 | | -0.304182 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.060505 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.044114 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.030149 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.039329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026499
*******************************************************************************
--------------------------
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= 1.213114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9128726262 24.8405277667
2 0.9132841070 24.8517247289
3 1.0667901216 29.0288358708
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.312835583102782
@@ 8 2 -198.312424102302828
@@ 8 3 -198.158918087698055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3387 %
Double Excitation Contribution : 4.6613 %
||T1||/||T2|| : 4.5225
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 | | 0.687149 |
| 3 6 | 1 1 | 30 | | -0.687149 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044460 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044460 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.054582 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.054582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195283
Printed all double excitations greater than 0.043180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7573 %
Double Excitation Contribution : 4.2427 %
||T1||/||T2|| : 4.7508
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 | | 0.688880 |
| 3 6 | 1 1 | 30 | | 0.688880 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044474 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195711
Printed all double excitations greater than 0.041196
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1467 %
Double Excitation Contribution : 98.8533 %
||T1||/||T2|| : 0.1077
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 | | 0.063884 |
| 3 6 | 1 1 | 30 | | -0.063884 |
| 6 3 | 1 1 | 17 | | 0.039292 |
| 7 2 | 1 1 | 10 | | -0.039292 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.641843 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.641843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.021417
Printed all double excitations greater than 0.198850
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= 1.066790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912759 24.837445
2 0.913157 24.848258
3 1.070040 29.117269
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= 1.070040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912764 24.837570
2 0.913161 24.848383
3 1.069970 29.115359
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.155738429251500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4016 %
Double Excitation Contribution : 4.5984 %
||T1||/||T2|| : 4.5548
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 | | 0.687380 |
| 3 6 | 1 1 | 30 | | -0.687380 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044264 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044264 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.053339 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.053339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195347
Printed all double excitations greater than 0.042888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7945 %
Double Excitation Contribution : 4.2055 %
||T1||/||T2|| : 4.7727
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 | | 0.689023 |
| 3 6 | 1 1 | 30 | | 0.689023 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044274 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1213 %
Double Excitation Contribution : 98.8787 %
||T1||/||T2|| : 0.1065
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 | | 0.062684 |
| 3 6 | 1 1 | 30 | | -0.062684 |
| 6 3 | 1 1 | 17 | | 0.039603 |
| 7 2 | 1 1 | 10 | | -0.039603 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.641713 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | 0.641713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.021179
Printed all double excitations greater than 0.198875
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= 0.913161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912656 24.834646
2 0.913041 24.845107
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= 0.913041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912656 24.834642
2 0.913041 24.845103
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.312667452875530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4621 %
Double Excitation Contribution : 4.5379 %
||T1||/||T2|| : 4.5866
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 | | 0.687602 |
| 3 6 | 1 1 | 30 | | -0.687602 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044082 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044082 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.052112 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.052112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8302 %
Double Excitation Contribution : 4.1698 %
||T1||/||T2|| : 4.7940
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 | | 0.689159 |
| 3 6 | 1 1 | 30 | | 0.689159 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.044079 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195786
Printed all double excitations greater than 0.040840
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.912656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.912656 24.834628
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.313052390750386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4621 %
Double Excitation Contribution : 4.5379 %
||T1||/||T2|| : 4.5866
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 | | 0.687602 |
| 3 6 | 1 1 | 30 | | -0.687602 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.044082 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.044082 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.052112 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.052112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195409
Printed all double excitations greater than 0.042605
*******************************************************************************
--------------------------
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= 1.217386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8903486675 24.2276196726
2 0.9140889745 24.8736262869
3 1.0716142504 29.1601070932
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.335359541804394
@@ 8 2 -198.311619234831454
@@ 8 3 -198.154093958894833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6081 %
Double Excitation Contribution (+/-): 0.3454 % / 1.0465 %
||T1||/||T2|| : 8.4169
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 | | 0.696369 |
| 3 6 | 1 1 | 30 | | 0.696369 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010431 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010431 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019339 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019339 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005520 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004887 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005520 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004887 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022290 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022290 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009601 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010818 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009601 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010818 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006532 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008870 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008870 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006532 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007138 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007138 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014142 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008407 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006198 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006942 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012751 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006198 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006942 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006809 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008407 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012751 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005070 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008347 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008347 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005070 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005610 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004891 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020355 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015975 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.022722 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008807 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009571 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006373 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005716 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006273 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005504 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006300 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008411 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005594 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004950 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005594 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007724 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004971 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005808 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.008039 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005088 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007716 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005702 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005610 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004891 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020355 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015975 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.022722 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009571 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008807 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006373 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006273 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005504 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005716 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008411 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005594 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004950 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006300 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007724 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004971 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005808 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005594 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.008039 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005088 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005702 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006809 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013318 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014142 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015512 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005160 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009288 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006779 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007890 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006343 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013318 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006855 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005417 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005086 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015728 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005160 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009288 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006779 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007890 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004973 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015728 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018945 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006343 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006855 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005417 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004973 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015512 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018945 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.004719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5201 %
Double Excitation Contribution (+/-): 0.4120 % / 1.0679 %
||T1||/||T2|| : 8.1592
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 | | 0.698277 |
| 3 6 | 1 1 | 30 | | -0.698277 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010273 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010273 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019605 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019605 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006138 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005667 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006138 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005667 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022642 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022642 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010288 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011982 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010288 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011982 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006736 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009248 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009248 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006736 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007722 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007722 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015268 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005339 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008588 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006818 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006802 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015800 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006818 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006802 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006975 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008588 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005035 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015800 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005235 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005035 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009874 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009874 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005235 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005345 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004897 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020480 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.016000 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010829 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006638 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005776 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006415 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005776 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005174 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009330 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005940 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005174 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005715 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.007019 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005715 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.017637 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.013061 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010623 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009763 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008296 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008827 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005345 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004897 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020480 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.016000 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010829 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006638 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006415 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005776 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005776 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009330 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005940 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005174 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005174 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007019 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005715 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005715 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.013061 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008827 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009763 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006975 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013242 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015268 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015794 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005339 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005111 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009564 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006682 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007805 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006375 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013242 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006935 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005515 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005172 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.019168 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005111 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009564 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006682 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007805 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005093 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.019168 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019552 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006375 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006935 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005515 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005093 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015794 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019552 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.004866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.1601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4585 %
Double Excitation Contribution (+/-): 0.2777 % / 96.2638 %
||T1||/||T2|| : 0.1893
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 | | 0.098443 |
| 3 6 | 1 1 | 30 | | 0.098443 |
| 6 3 | 1 1 | 17 | | 0.084220 |
| 7 2 | 1 1 | 10 | | 0.084220 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.633349 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.633349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.037194
Printed all double excitations greater than 0.196511
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= 1.071614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890213 24.223930
2 0.913969 24.870355
3 1.074837 29.247790
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= 1.074837
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890221 24.224141
2 0.913977 24.870589
3 1.074768 29.245928
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.150940098454498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6229 %
Double Excitation Contribution (+/-): 0.3427 % / 1.0344 %
||T1||/||T2|| : 8.4625
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 | | 0.696429 |
| 3 6 | 1 1 | 30 | | 0.696429 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010415 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010415 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019290 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019290 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005497 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004866 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005497 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004866 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022192 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022192 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009525 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010745 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009525 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010745 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006511 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008845 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008845 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006511 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007117 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007117 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.014022 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008393 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006187 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006928 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012679 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006187 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006928 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006805 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008393 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012679 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005071 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008292 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008292 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005071 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005602 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004880 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020252 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015927 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.022281 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008666 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009432 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006365 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005708 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006249 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005496 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006292 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008371 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005559 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004943 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005583 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007666 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004941 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005796 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007911 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.005038 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007702 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005693 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005602 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004880 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020252 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015927 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.022281 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009432 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008666 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006365 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006249 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005496 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005708 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008371 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005559 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004943 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006292 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007666 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004941 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005796 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005583 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007911 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.005038 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005693 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006805 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013228 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.014022 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015417 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005119 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009235 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006760 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007865 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006325 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013228 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006857 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005387 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005090 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015636 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005119 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009235 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006760 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007865 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004968 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015636 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018841 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006325 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006857 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005387 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004968 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015417 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018841 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.004694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5360 %
Double Excitation Contribution (+/-): 0.4070 % / 1.0570 %
||T1||/||T2|| : 8.2039
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 | | 0.698343 |
| 3 6 | 1 1 | 30 | | -0.698343 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010263 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010263 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019548 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019548 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006113 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005644 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006113 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005644 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022531 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022531 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010213 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011905 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010213 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011905 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006716 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009226 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009226 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006716 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007697 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007697 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015140 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005341 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008572 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006803 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006789 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015722 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006803 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006789 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006968 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008572 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005022 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015722 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005236 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005022 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009813 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009813 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005236 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005342 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004887 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020374 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.015949 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010537 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006630 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005767 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006389 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005767 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005168 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009276 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005904 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005168 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005709 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006952 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005709 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.017211 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.012788 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010465 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009655 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008170 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008724 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005342 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004887 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020374 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015949 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010537 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006630 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006389 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005767 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005767 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009276 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005904 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005168 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005168 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006952 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005709 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005709 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.012788 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008724 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009655 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006968 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013161 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015140 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015698 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005341 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005068 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009509 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006666 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007781 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006357 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013161 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006930 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005488 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005174 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.019070 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005068 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009509 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006666 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007781 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005085 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.019070 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019443 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006357 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006930 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005488 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005085 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015698 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019443 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.004840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4230 %
Double Excitation Contribution (+/-): 0.2774 % / 96.2997 %
||T1||/||T2|| : 0.1883
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 | | 0.096833 |
| 3 6 | 1 1 | 30 | | 0.096833 |
| 6 3 | 1 1 | 17 | | 0.085013 |
| 7 2 | 1 1 | 10 | | 0.085013 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.633261 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.633261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.037002
Printed all double excitations greater than 0.196547
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= 0.913977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890090 24.220570
2 0.913856 24.867296
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= 0.913856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890089 24.220563
2 0.913856 24.867288
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.311852174135424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6374 %
Double Excitation Contribution (+/-): 0.3400 % / 1.0226 %
||T1||/||T2|| : 8.5083
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 | | 0.696483 |
| 3 6 | 1 1 | 30 | | 0.696483 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010394 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010394 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019238 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019238 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005468 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004840 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005468 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004840 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022095 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022095 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009449 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010671 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009449 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010671 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006487 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008819 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008819 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006487 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007093 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007093 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013909 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008376 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006171 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006910 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012610 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006171 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006910 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006796 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008376 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012610 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005074 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008238 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008238 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005074 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005590 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004869 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020154 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015878 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.021882 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008549 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009298 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006357 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005699 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006221 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005486 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006284 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008338 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005527 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004936 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005572 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007605 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004919 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005784 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007675 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004939 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007688 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005683 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005590 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004869 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020154 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015878 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.021882 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009298 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008549 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006357 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006221 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005486 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005699 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008338 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005527 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004936 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006284 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007605 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004919 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005784 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005572 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007675 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004939 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005683 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006796 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013144 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013909 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015328 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005081 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009185 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006739 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007838 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006304 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013144 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006860 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005357 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005091 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015550 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005081 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009185 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006739 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007838 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004960 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015550 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018745 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006304 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006860 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005357 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004960 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015328 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018745 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198633
Printed all double excitations greater than 0.004669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.8673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5515 %
Double Excitation Contribution (+/-): 0.4023 % / 1.0462 %
||T1||/||T2|| : 8.2483
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 | | 0.698407 |
| 3 6 | 1 1 | 30 | | -0.698407 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | 0.010249 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010249 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.019493 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019493 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.006090 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.005621 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.006090 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.005621 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | -0.022427 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022427 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.010140 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.011830 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.010140 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.011830 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | 0.006694 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.009201 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | 0.009201 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006694 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | 0.007672 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007672 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015013 |
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005343 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.008557 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006787 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006776 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.015644 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.006787 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006776 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006962 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008557 |
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.005009 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | 0.015644 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | 0.005238 |
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.005009 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.009748 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | 0.009748 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005238 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | -0.005337 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | 0.004876 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | 0.020271 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.015899 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.010265 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006622 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005759 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006362 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005759 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005161 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.009225 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005865 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.005161 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | -0.005703 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | -0.006891 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.005703 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.016830 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.012480 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.010319 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.009528 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (+) 7787 | 0.008057 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.008623 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005337 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004876 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020271 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015899 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.010265 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | 0.006622 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | -0.006362 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005759 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | 0.005759 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | -0.009225 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.005865 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.005161 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | 0.005161 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.006891 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005703 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005703 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.012480 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.008623 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.009528 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.006962 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | -0.013074 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.015013 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | -0.015602 |
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005343 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005024 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009453 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006645 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007755 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | -0.006339 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013074 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | -0.006932 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.005457 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | -0.005176 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.018969 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | 0.005024 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | -0.009453 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | 0.006645 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | -0.007755 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.005078 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | -0.018969 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | -0.019338 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006339 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006932 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005457 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.005078 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015602 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019338 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004814
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.890089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.890071 24.220055
Converged root to diff. 0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.335637554884954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6388 %
Double Excitation Contribution (+/-): 0.3396 % / 1.0216 %
||T1||/||T2|| : 8.5126
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 | | 0.696491 |
| 3 6 | 1 1 | 30 | | 0.696491 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.010391 |
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.010391 |
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.019232 |
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.019232 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.005465 |
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.004837 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005465 |
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004837 |
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.022083 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.022083 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | -0.009440 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | -0.010661 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | -0.009440 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | -0.010661 |
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.006483 |
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008814 |
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008814 |
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.006483 |
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007089 |
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007089 |
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.013894 |
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.008373 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.006169 |
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.006908 |
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.012600 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.006169 |
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.006908 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.006795 |
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.008373 |
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.012600 |
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.005073 |
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.008231 |
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.008231 |
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.005073 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (+) 5564 | 0.005589 |
| 6 4 1 2 | 1 1 2 1 | 8 22 | (-) 5564 | -0.004867 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.020141 |
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.015871 |
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.021868 |
| 1 4 6 2 | 4 1 1 1 | 56 22 | (-) 5612 | -0.008545 |
| 1 4 6 2 | 3 2 1 1 | 55 23 | (-) 5679 | -0.009295 |
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.006355 |
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005697 |
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.006218 |
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005485 |
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.006283 |
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.008334 |
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.005522 |
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004935 |
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.005570 |
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.007600 |
| 5 8 2 6 | 5 2 1 1 | 26 53 | (-) 7690 | -0.004915 |
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | 0.005782 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.007674 |
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | 0.004939 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | -0.007685 |
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | 0.005682 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (+) 10392 | 0.005589 |
| 7 1 1 2 | 1 4 2 1 | 8 25 | (-) 10392 | -0.004867 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.020141 |
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.015871 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | 0.021868 |
| 3 1 5 2 | 7 5 2 1 | 52 26 | (-) 10504 | -0.009295 |
| 4 1 6 2 | 1 4 1 1 | 53 25 | (-) 10437 | -0.008545 |
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.006355 |
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.006218 |
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | 0.005485 |
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005697 |
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.008334 |
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | 0.005522 |
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | 0.004935 |
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.006283 |
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.007600 |
| 8 5 2 6 | 2 5 1 1 | 23 56 | (-) 12515 | -0.004915 |
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.005782 |
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.005570 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.007674 |
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.004939 |
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | -0.005682 |
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.006795 |
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.013132 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.013894 |
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015316 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005075 |
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009178 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006736 |
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007834 |
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.006301 |
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.013132 |
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.006859 |
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | 0.005353 |
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.005091 |
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.015537 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005075 |
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009178 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006736 |
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007834 |
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | 0.004960 |
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.015537 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018733 |
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.006301 |
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.006859 |
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.005353 |
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004960 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015316 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.018733 |
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.005091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198634
Printed all double excitations greater than 0.004667
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.6809809151
Total MP2 energy: -199.2070202911
Total CC2 energy: -199.2104190109
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0720638 | 29.17234 | 235290.806 | 97.19 |
| ^1Ag | 2 | 1.1272338 | 30.67359 | 247399.222 | 96.30 |
| ^1Ag | 3 | 1.1531588 | 31.37905 | 253089.097 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9905313 | 26.95373 | 217396.496 | 99.33 |
| ^3Ag | 2 | 1.0425245 | 28.36853 | 228807.671 | 99.09 |
| ^3Ag | 3 | 1.1024262 | 29.99854 | 241954.577 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4326149 | 11.77205 | 94947.990 | 97.38 |
| ^1B3u | 2 | 0.8903680 | 24.22814 | 195413.178 | 96.16 |
| ^1B3u | 3 | 1.1015798 | 29.97551 | 241768.810 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3722656 | 10.12986 | 81702.851 | 99.16 |
| ^3B3u | 2 | 0.8682836 | 23.62720 | 190566.231 | 98.73 |
| ^3B3u | 3 | 1.0706380 | 29.13354 | 234977.879 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4326149 | 11.77205 | 94947.990 | 97.38 |
| ^1B2u | 2 | 0.8903680 | 24.22814 | 195413.178 | 96.16 |
| ^1B2u | 3 | 1.1015798 | 29.97551 | 241768.810 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3722656 | 10.12986 | 81702.851 | 99.16 |
| ^3B2u | 2 | 0.8682836 | 23.62720 | 190566.231 | 98.73 |
| ^3B2u | 3 | 1.0706380 | 29.13354 | 234977.879 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0684927 | 29.07516 | 234507.032 | 97.09 |
| ^1B1g | 2 | 1.0720637 | 29.17234 | 235290.789 | 96.85 |
| ^1B1g | 3 | 1.2194898 | 33.18401 | 267647.077 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0425241 | 28.36852 | 228807.598 | 99.09 |
| ^3B1g | 2 | 1.0695044 | 29.10270 | 234729.082 | 98.91 |
| ^3B1g | 3 | 1.2080375 | 32.87237 | 265133.582 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8301666 | 22.58998 | 182200.496 | 97.08 |
| ^1B1u | 2 | 0.9094727 | 24.74801 | 199606.191 | 96.84 |
| ^1B1u | 3 | 0.9973619 | 27.13960 | 218895.643 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6849799 | 18.63925 | 150335.709 | 99.41 |
| ^3B1u | 2 | 0.8529007 | 23.20861 | 187190.061 | 99.10 |
| ^3B1u | 3 | 0.8871623 | 24.14091 | 194709.617 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7355574 | 20.01553 | 161436.182 | 96.21 |
| ^1B2g | 2 | 0.7842371 | 21.34018 | 172120.148 | 96.56 |
| ^1B2g | 3 | 0.9810993 | 26.69707 | 215326.410 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6842502 | 18.61940 | 150175.563 | 98.93 |
| ^3B2g | 2 | 0.7647140 | 20.80893 | 167835.325 | 98.83 |
| ^3B2g | 3 | 0.9724843 | 26.46264 | 213435.626 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7355574 | 20.01553 | 161436.182 | 96.21 |
| ^1B3g | 2 | 0.7842371 | 21.34018 | 172120.148 | 96.56 |
| ^1B3g | 3 | 0.9810993 | 26.69707 | 215326.410 | 96.61 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6842502 | 18.61940 | 150175.563 | 98.93 |
| ^3B3g | 2 | 0.7647140 | 20.80893 | 167835.325 | 98.83 |
| ^3B3g | 3 | 0.9724843 | 26.46264 | 213435.626 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9094729 | 24.74802 | 199606.218 | 96.84 |
| ^1Au | 2 | 0.9098134 | 24.75728 | 199680.960 | 96.97 |
| ^1Au | 3 | 1.3813394 | 37.58816 | 303168.961 | 95.22 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8871640 | 24.14096 | 194709.990 | 98.94 |
| ^3Au | 2 | 0.9107579 | 24.78298 | 199888.251 | 98.84 |
| ^3Au | 3 | 1.3682831 | 37.23288 | 300303.432 | 98.16 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1383552090
2 ^1Ag -198.0831852054
3 ^1Ag -198.0572602274
1 ^3Ag -198.2198876822
2 ^3Ag -198.1678945446
3 ^3Ag -198.1079928342
1 ^1B3u -198.7778041346
2 ^1B3u -198.3200510497
3 ^1B3u -198.1088392490
1 ^3B3u -198.8381534290
2 ^3B3u -198.3421353663
3 ^3B3u -198.1397810055
1 ^1B2u -198.7778041346
2 ^1B2u -198.3200510497
3 ^1B2u -198.1088392490
1 ^3B2u -198.8381534290
2 ^3B2u -198.3421353663
3 ^3B2u -198.1397810055
1 ^1B1g -198.1419263429
2 ^1B1g -198.1383552858
3 ^1B1g -197.9909291864
1 ^3B1g -198.1678948783
2 ^3B1g -198.1409146096
3 ^3B1g -198.0023815142
1 ^1B1u -198.3802524598
2 ^1B1u -198.3009462760
3 ^1B1u -198.2130570662
1 ^3B1u -198.5254391117
2 ^3B1u -198.3575183282
3 ^3B1u -198.3232567122
1 ^1B2g -198.4748616368
2 ^1B2g -198.4261819072
3 ^1B2g -198.2293196884
1 ^3B2g -198.5261687924
2 ^3B2g -198.4457049954
3 ^3B2g -198.2379347348
1 ^1B3g -198.4748616368
2 ^1B3g -198.4261819072
3 ^1B3g -198.2293196884
1 ^3B3g -198.5261687924
2 ^3B3g -198.4457049954
3 ^3B3g -198.2379347348
1 ^1Au -198.3009461545
2 ^1Au -198.3006056029
3 ^1Au -197.8290795726
1 ^3Au -198.3232550098
2 ^3Au -198.2996611156
3 ^3Au -197.8421358844
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.2104190109
Total CCSD energy: -199.2128411000
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0422383 | 28.36075 | 228744.856 | 37.14 |
| ^1Ag | 2 | 1.0515459 | 28.61402 | 230787.656 | 25.54 |
| ^1Ag | 3 | 1.0842978 | 29.50524 | 237975.856 | 83.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9890088 | 26.91230 | 217062.329 | 99.33 |
| ^3Ag | 2 | 1.0433975 | 28.39229 | 228999.284 | 99.13 |
| ^3Ag | 3 | 1.0994621 | 29.91789 | 241304.047 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4320749 | 11.75736 | 94829.476 | 96.88 |
| ^1B3u | 2 | 0.8943200 | 24.33568 | 196280.547 | 95.75 |
| ^1B3u | 3 | 1.1064640 | 30.10842 | 242840.783 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3699233 | 10.06613 | 81188.790 | 99.06 |
| ^3B3u | 2 | 0.8708937 | 23.69822 | 191139.082 | 98.72 |
| ^3B3u | 3 | 1.0742992 | 29.23317 | 235781.426 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4320749 | 11.75736 | 94829.476 | 96.88 |
| ^1B2u | 2 | 0.8943200 | 24.33568 | 196280.547 | 95.75 |
| ^1B2u | 3 | 1.1064640 | 30.10842 | 242840.783 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3699233 | 10.06613 | 81188.790 | 99.06 |
| ^3B2u | 2 | 0.8708937 | 23.69822 | 191139.082 | 98.72 |
| ^3B2u | 3 | 1.0742992 | 29.23317 | 235781.426 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0422377 | 28.36073 | 228744.731 | 25.82 |
| ^1B1g | 2 | 1.0706191 | 29.13303 | 234973.741 | 96.98 |
| ^1B1g | 3 | 1.0842973 | 29.50523 | 237975.752 | 75.13 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0172705 | 27.68134 | 223265.064 | 34.73 |
| ^3B1g | 2 | 1.0433995 | 28.39234 | 228999.710 | 99.13 |
| ^3B1g | 3 | 1.0773388 | 29.31588 | 236448.537 | 96.51 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8299584 | 22.58432 | 182154.801 | 96.53 |
| ^1B1u | 2 | 0.9121890 | 24.82193 | 200202.344 | 96.63 |
| ^1B1u | 3 | 1.0053936 | 27.35815 | 220658.380 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6770431 | 18.42328 | 148593.774 | 99.31 |
| ^3B1u | 2 | 0.8532861 | 23.21910 | 187274.661 | 99.12 |
| ^3B1u | 3 | 0.8891668 | 24.19546 | 195149.551 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7270880 | 19.78507 | 159577.375 | 93.95 |
| ^1B2g | 2 | 0.7879335 | 21.44076 | 172931.411 | 96.33 |
| ^1B2g | 3 | 0.9828367 | 26.74435 | 215707.730 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6794419 | 18.48856 | 149120.268 | 98.66 |
| ^3B2g | 2 | 0.7681659 | 20.90286 | 168592.933 | 98.88 |
| ^3B2g | 3 | 0.9729661 | 26.47575 | 213541.373 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7270880 | 19.78507 | 159577.375 | 93.95 |
| ^1B3g | 2 | 0.7879335 | 21.44076 | 172931.411 | 96.33 |
| ^1B3g | 3 | 0.9828367 | 26.74435 | 215707.730 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6794419 | 18.48856 | 149120.268 | 98.66 |
| ^3B3g | 2 | 0.7681659 | 20.90286 | 168592.933 | 98.88 |
| ^3B3g | 3 | 0.9729661 | 26.47575 | 213541.373 | 98.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9121886 | 24.82192 | 200202.261 | 96.63 |
| ^1Au | 2 | 0.9122070 | 24.82242 | 200206.292 | 96.67 |
| ^1Au | 3 | 1.2131137 | 33.01050 | 266247.673 | 1.08 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8891675 | 24.19548 | 195149.716 | 98.96 |
| ^3Au | 2 | 0.9130494 | 24.84534 | 200391.187 | 98.87 |
| ^3Au | 3 | 1.2173859 | 33.12676 | 267185.326 | 4.86 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.1706028409
2 ^1Ag -198.1612951587
3 ^1Ag -198.1285433096
1 ^3Ag -198.2238323483
2 ^3Ag -198.1694435808
3 ^3Ag -198.1133789543
1 ^1B3u -198.7807662114
2 ^1B3u -198.3185211157
3 ^1B3u -198.1063770697
1 ^3B3u -198.8429177513
2 ^3B3u -198.3419473523
3 ^3B3u -198.1385418650
1 ^1B2u -198.7807662114
2 ^1B2u -198.3185211157
3 ^1B2u -198.1063770697
1 ^3B2u -198.8429177513
2 ^3B2u -198.3419473523
3 ^3B2u -198.1385418650
1 ^1B1g -198.1706034068
2 ^1B1g -198.1422219527
3 ^1B1g -198.1285437836
1 ^3B1g -198.1955706075
2 ^3B1g -198.1694416405
3 ^3B1g -198.1355022867
1 ^1B1u -198.3828827497
2 ^1B1u -198.3006520935
3 ^1B1u -198.2074475336
1 ^3B1u -198.5357980421
2 ^3B1u -198.3595549545
3 ^3B1u -198.3236743146
1 ^1B2g -198.4857530723
2 ^1B2g -198.4249076076
3 ^1B2g -198.2300043545
1 ^3B2g -198.5333991606
2 ^3B2g -198.4446751703
3 ^3B2g -198.2398750040
1 ^1B3g -198.4857530723
2 ^1B3g -198.4249076076
3 ^1B3g -198.2300043545
1 ^3B3g -198.5333991606
2 ^3B3g -198.4446751703
3 ^3B3g -198.2398750040
1 ^1Au -198.3006524733
2 ^1Au -198.3006341039
3 ^1Au -197.9997274312
1 ^3Au -198.3236735610
2 ^3Au -198.2997916602
3 ^3Au -197.9954551692
Total SCF energy: -198.6809809151
Total RSTAR energy: -199.2128411000
Total CC3 energy: -199.2257082093
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8819185 | 23.99822 | 193558.729 | 1.61 |
| ^1Ag | 2 | 0.9018378 | 24.54025 | 197930.512 | 5.16 |
| ^1Ag | 3 | 1.0765011 | 29.29309 | 236264.680 | 96.03 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9909441 | 26.96496 | 217487.088 | 99.20 |
| ^3Ag | 2 | 1.0447265 | 28.42846 | 229290.970 | 98.96 |
| ^3Ag | 3 | 1.0981328 | 29.88171 | 241012.292 | 98.62 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4316757 | 11.74649 | 94741.862 | 96.40 |
| ^1B3u | 2 | 0.8932528 | 24.30665 | 196046.337 | 94.51 |
| ^1B3u | 3 | 1.1044758 | 30.05431 | 242404.413 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3699214 | 10.06607 | 81188.359 | 98.92 |
| ^3B3u | 2 | 0.8703129 | 23.68242 | 191011.601 | 98.34 |
| ^3B3u | 3 | 1.0728305 | 29.19320 | 235459.070 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4316757 | 11.74649 | 94741.862 | 96.40 |
| ^1B2u | 2 | 0.8932528 | 24.30665 | 196046.337 | 94.51 |
| ^1B2u | 3 | 1.1044758 | 30.05431 | 242404.413 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3699214 | 10.06607 | 81188.359 | 98.92 |
| ^3B2u | 2 | 0.8703129 | 23.68242 | 191011.601 | 98.34 |
| ^3B2u | 3 | 1.0728305 | 29.19320 | 235459.070 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8819181 | 23.99821 | 193558.652 | 0.95 |
| ^1B1g | 2 | 1.0717437 | 29.16363 | 235220.561 | 96.38 |
| ^1B1g | 3 | 1.0765016 | 29.29310 | 236264.790 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.8471735 | 23.05276 | 185933.084 | 2.78 |
| ^3B1g | 2 | 1.0447262 | 28.42845 | 229290.889 | 98.96 |
| ^3B1g | 3 | 1.0735142 | 29.21181 | 235609.140 | 98.55 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.8286423 | 22.54850 | 181865.969 | 95.92 |
| ^1B1u | 2 | 0.9130415 | 24.84512 | 200389.438 | 95.83 |
| ^1B1u | 3 | 1.0036264 | 27.31006 | 220270.531 | 94.53 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.6771721 | 18.42679 | 148622.104 | 99.22 |
| ^3B1u | 2 | 0.8549463 | 23.26427 | 187639.027 | 98.88 |
| ^3B1u | 3 | 0.8900723 | 24.22010 | 195348.292 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.7230891 | 19.67626 | 158699.719 | 91.77 |
| ^1B2g | 2 | 0.7886204 | 21.45945 | 173082.159 | 95.50 |
| ^1B2g | 3 | 0.9831590 | 26.75312 | 215778.460 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.6773476 | 18.43157 | 148660.613 | 98.24 |
| ^3B2g | 2 | 0.7693799 | 20.93589 | 168859.360 | 98.61 |
| ^3B2g | 3 | 0.9740778 | 26.50600 | 213785.358 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.7230891 | 19.67626 | 158699.719 | 91.77 |
| ^1B3g | 2 | 0.7886204 | 21.45945 | 173082.159 | 95.50 |
| ^1B3g | 3 | 0.9831590 | 26.75312 | 215778.460 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.6773476 | 18.43157 | 148660.613 | 98.24 |
| ^3B3g | 2 | 0.7693799 | 20.93589 | 168859.360 | 98.61 |
| ^3B3g | 3 | 0.9740778 | 26.50600 | 213785.358 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9126558 | 24.83463 | 200304.797 | 95.46 |
| ^1Au | 2 | 0.9130408 | 24.84510 | 200389.282 | 95.83 |
| ^1Au | 3 | 1.0699698 | 29.11536 | 234831.221 | 1.12 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.8900707 | 24.22005 | 195347.927 | 98.64 |
| ^3Au | 2 | 0.9138560 | 24.86729 | 200568.215 | 98.55 |
| ^3Au | 3 | 1.0747681 | 29.24593 | 235884.333 | 3.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3437897388
2 ^1Ag -198.3238704329
3 ^1Ag -198.1492071092
1 ^3Ag -198.2347641119
2 ^3Ag -198.1809816683
3 ^3Ag -198.1275753964
1 ^1B3u -198.7940325182
2 ^1B3u -198.3324553648
3 ^1B3u -198.1212324252
1 ^3B3u -198.8557868235
2 ^3B3u -198.3553953108
3 ^3B3u -198.1528777366
1 ^1B2u -198.7940325182
2 ^1B2u -198.3324553648
3 ^1B2u -198.1212324252
1 ^3B2u -198.8557868235
2 ^3B2u -198.3553953108
3 ^3B2u -198.1528777366
1 ^1B1g -198.3437900917
2 ^1B1g -198.1539644671
3 ^1B1g -198.1492066079
1 ^3B1g -198.3785347367
2 ^3B1g -198.1809820396
3 ^3B1g -198.1521939710
1 ^1B1u -198.3970658758
2 ^1B1u -198.3126667402
3 ^1B1u -198.2220818126
1 ^3B1u -198.5485360691
2 ^3B1u -198.3707618873
3 ^3B1u -198.3356358938
1 ^1B2g -198.5026190786
2 ^1B2g -198.4370878589
3 ^1B2g -198.2425491977
1 ^3B2g -198.5483606094
2 ^3B2g -198.4563283482
3 ^3B2g -198.2516304371
1 ^1B3g -198.5026190786
2 ^1B3g -198.4370878589
3 ^1B3g -198.2425491977
1 ^3B3g -198.5483606094
2 ^3B3g -198.4563283482
3 ^3B3g -198.2516304371
1 ^1Au -198.3130523908
2 ^1Au -198.3126674529
3 ^1Au -198.1557384293
1 ^3Au -198.3356375549
2 ^3Au -198.3118521741
3 ^3Au -198.1509400985
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18563.332 3630.577
Date and time (Linux) : Wed Oct 9 11:08:59 2019
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 9 minutes 24 seconds
Total wall time used in DALTON: 1 hour 0 minutes 31 seconds
Date and time (Linux) : Wed Oct 9 11:08:59 2019
Host name : nazare014.cluster
Reference in New Issue View Git Blame Copy Permalink