loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
7c248fd600
BSE-PES/Data/diatomics/F2/TZ-FC/f2_f2-25.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

16062 lines
662 KiB
Plaintext
Raw 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 11:51:10 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.625296 0.000000 1.000000 0.000000
IC 16.625296 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30398.20 MHz ( 1.013975 cm-1)
@ Nuclear repulsion energy : 32.400000000000 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 0.32 seconds
Total CPU time used in HERMIT: 0.34 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
-26.386807 -1.835363 -0.786434
Huckel EHT eigenvalues for symmetry : 2
-0.812563
Huckel EHT eigenvalues for symmetry : 3
-0.812563
Huckel EHT eigenvalues for symmetry : 5
-26.387235 -1.433636 -0.540925
Huckel EHT eigenvalues for symmetry : 6
-0.647437
Huckel EHT eigenvalues for symmetry : 7
-0.647437
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 11:51:10 2019
Host name : nazare079.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.601442293 2.19D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000842
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.750649377 4.81D-01 -1.49D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.998578
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.758244072 1.04D-01 -7.59D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001011
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.758965942 3.47D-02 -7.22D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000018
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -198.759023506 6.62D-03 -5.76D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000315
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.759025727 6.66D-04 -2.22D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000265
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.759025756 8.00D-05 -2.95D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000268
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.759025757 6.06D-06 -5.07D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.000268
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.759025757 4.41D-07 -2.87D-12 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.759025756943 4.41D-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 -26.42052671 -1.81540927 -0.78477343 0.68393892 0.92884712
2.05499589 2.53847909 3.22037580 3.91659077 6.61537456
7.05372003 8.70156264 8.84723570 9.89299336 13.36391219
22.02442607
2 B3u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
7.30082692 8.75408441 8.86757288
3 B2u -0.83038925 0.81465233 1.88393640 3.75417174 6.78255286
7.30082692 8.75408441 8.86757288
4 B1g 2.05499589 7.05372003 8.70156264
5 B1u -26.42022664 -1.47131695 0.17115544 0.78126428 1.24475396
2.35495349 3.20486413 3.45929538 5.61235031 7.53032267
8.71032833 8.88356156 9.29587088 11.91172182 14.55573928
22.38471417
6 B2g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
8.01036082 9.03348339 9.58231223
7 B3g -0.64540902 0.94450967 2.91554800 4.06974460 7.35596184
8.01036082 9.03348339 9.58231223
8 Au 2.35495349 7.53032267 8.88356156
E(LUMO) : 0.17115544 au (symmetry 5)
- E(HOMO) : -0.64540902 au (symmetry 6)
------------------------------------------
gap : 0.81656446 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.142 0.029
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.759025756943
@ Nuclear repulsion: 32.400000000000
@ Electronic energy: -231.159025756943
@ Final gradient norm: 0.000000440942
Date and time (Linux) : Wed Oct 9 11:51:10 2019
Host name : nazare079.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 0.7038 -0.0023 0.0027 0.0374 -0.0064 0.0000 0.0370
2 F :s -0.0115 0.6558 0.1849 -0.2006 -0.0360 0.0000 0.2998
3 F :s 0.0038 0.0014 -0.0084 -0.5212 -0.1124 -0.0000 0.1032
4 F :s 0.0012 -0.0476 0.1106 2.0552 0.1683 0.0000 -0.4063
5 F :pz -0.0022 -0.1097 0.6299 -0.0787 0.0606 0.0000 -0.1652
6 F :pz 0.0009 -0.0146 0.0312 -0.1069 1.0407 0.0000 -0.4735
7 F :pz 0.0007 0.0226 -0.0227 0.1843 -1.0260 0.0000 0.4334
8 F :dxx 0.0009 -0.0006 0.0011 -0.0519 -0.0067 0.0053 0.0138
9 F :dyy 0.0009 -0.0006 0.0011 -0.0519 -0.0067 -0.0053 0.0138
10 F :dzz 0.0008 0.0025 -0.0052 -0.0538 -0.0162 -0.0000 -0.0096
11 F :dxx 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 -0.3441 0.2599
12 F :dyy 0.0016 -0.0003 -0.0025 -0.3665 -0.0661 0.3441 0.2599
13 F :dzz 0.0015 0.0115 -0.0262 -0.3791 -0.1220 -0.0000 -0.3205
14 F :fxxz 0.0001 0.0014 -0.0027 0.0104 -0.0665 0.0078 0.0391
15 F :fyyz 0.0001 0.0014 -0.0027 0.0104 -0.0665 -0.0078 0.0391
16 F :fzzz 0.0000 -0.0009 0.0006 0.0067 -0.0716 -0.0000 0.0289
Orbital 8 9 10 11 12 13
1 F :s -0.6655 0.0267 0.3083 0.0000 0.0000 0.0227
2 F :s -3.0507 0.0487 0.9751 -0.0000 0.0000 0.1052
3 F :s 0.9950 0.0033 -0.3785 0.0000 -0.0000 -0.0592
4 F :s -0.6925 0.0511 -0.1707 -0.0000 0.0000 0.0003
5 F :pz 0.0056 2.5198 -0.0353 -0.0000 0.0000 -0.1487
6 F :pz 0.0321 -4.0348 1.1166 0.0000 -0.0000 2.9517
7 F :pz 0.0604 -0.1074 -0.2100 -0.0000 0.0000 -0.4317
8 F :dxx 0.1407 -0.0049 -0.1044 -0.0212 0.4066 0.1341
9 F :dyy 0.1407 -0.0049 -0.1044 0.0212 -0.4066 0.1341
10 F :dzz 0.1419 0.0020 -0.0010 0.0000 -0.0000 -0.2849
11 F :dxx 0.8344 0.0569 -0.0968 -0.0108 -0.1920 -0.1272
12 F :dyy 0.8344 0.0569 -0.0968 0.0108 0.1920 -0.1272
13 F :dzz 0.7006 -0.0988 -0.1600 0.0000 -0.0000 0.1400
14 F :fxxz -0.0132 0.2720 0.0740 -0.3481 -0.0250 -0.5107
15 F :fyyz -0.0132 0.2720 0.0740 0.3481 0.0250 -0.5107
16 F :fzzz 0.0039 0.2990 -0.3327 -0.0000 0.0000 -0.4356
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
2 F :px 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
3 F :px -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
4 F :dxz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
5 F :dxz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
6 F :fxxx -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
7 F :fxyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
8 F :fxzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
Orbital 8
1 F :px 0.0739
2 F :px 3.0236
3 F :px -0.4097
4 F :dxz 0.2445
5 F :dxz -0.0807
6 F :fxxx -0.5089
7 F :fxyy -0.5089
8 F :fxzz -0.5386
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6749 -0.2396 0.2261 -2.4215 0.2247 -0.0000 0.0382
2 F :py 0.0060 -0.8805 -0.2158 3.9865 -0.4319 -0.0000 -1.0889
3 F :py -0.0212 0.8848 0.0049 0.2358 0.0010 0.0000 0.1053
4 F :dyz -0.0036 -0.0011 -0.0002 0.0041 0.0118 -0.0000 0.7766
5 F :dyz -0.0175 0.0265 0.6202 0.0969 0.0702 0.0000 -0.3552
6 F :fxxy -0.0011 0.0626 0.0168 -0.2916 -0.0770 0.4325 0.1769
7 F :fyyy -0.0011 0.0626 0.0168 -0.2916 -0.0770 -0.1442 0.1769
8 F :fyzz 0.0031 0.0599 0.0065 -0.2740 0.4607 0.0000 0.1546
Orbital 8
1 F :py 0.0739
2 F :py 3.0236
3 F :py -0.4097
4 F :dyz 0.2445
5 F :dyz -0.0807
6 F :fxxy -0.5089
7 F :fyyy -0.5089
8 F :fyzz -0.5386
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0106 0.0425 0.8133
2 F :dxy 0.6881 0.0216 -0.3839
3 F :fxyz -0.0155 0.6963 -0.0500
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7036 0.0001 0.0039 0.0604 0.1138 -0.0000 -0.2299
2 F :s -0.0122 0.7209 -0.2522 0.0534 0.6227 -0.0000 -0.8578
3 F :s 0.0042 0.0039 -0.0089 -0.2514 0.6960 0.0000 -0.0846
4 F :s -0.0002 0.0251 -0.3822 0.3451 -5.5954 -0.0000 2.9695
5 F :pz -0.0025 0.1153 0.7233 -0.3549 -0.0660 0.0000 -1.0381
6 F :pz 0.0020 -0.0118 -0.0609 -0.5532 -0.4090 0.0000 1.3028
7 F :pz 0.0014 -0.0218 0.4367 1.2156 2.2689 0.0000 -1.2960
8 F :dxx 0.0010 0.0014 -0.0037 -0.0323 0.0464 0.0008 0.0165
9 F :dyy 0.0010 0.0014 -0.0037 -0.0323 0.0464 -0.0008 0.0165
10 F :dzz 0.0009 -0.0011 0.0025 -0.0217 0.0614 0.0000 0.0054
11 F :dxx 0.0019 0.0029 -0.0041 -0.1458 0.5463 -0.3667 -0.3574
12 F :dyy 0.0019 0.0029 -0.0041 -0.1458 0.5463 0.3667 -0.3574
13 F :dzz 0.0013 -0.0016 0.0019 -0.2302 0.5395 0.0000 0.4891
14 F :fxxz -0.0001 0.0002 0.0054 0.0349 0.0273 -0.0039 -0.0948
15 F :fyyz -0.0001 0.0002 0.0054 0.0349 0.0273 0.0039 -0.0948
16 F :fzzz 0.0000 0.0008 0.0061 0.0386 0.0223 -0.0000 -0.0938
Orbital 8 9 10 11 12
1 F :s -0.5682 -0.1283 -0.0000 -0.0606 0.0000
2 F :s -2.6513 -0.6593 0.0000 -0.3004 0.0000
3 F :s 1.1461 0.1871 -0.0000 0.2180 -0.0000
4 F :s -2.9074 -0.0347 0.0000 -1.1306 -0.0000
5 F :pz -0.4504 2.4361 -0.0000 0.4319 -0.0000
6 F :pz 0.6009 -4.3869 0.0000 -0.3486 0.0000
7 F :pz 0.9384 -0.5853 -0.0000 0.3579 0.0000
8 F :dxx 0.1468 0.0074 0.0486 -0.1632 0.4099
9 F :dyy 0.1468 0.0074 -0.0486 -0.1632 -0.4099
10 F :dzz 0.1290 0.0299 -0.0000 0.4146 0.0000
11 F :dxx 1.0159 0.0902 -0.0066 0.2830 -0.2211
12 F :dyy 1.0159 0.0902 0.0066 0.2830 0.2211
13 F :dzz 0.8265 0.7616 -0.0000 0.0203 -0.0000
14 F :fxxz -0.0418 0.1854 -0.3554 0.1402 0.0503
15 F :fyyz -0.0418 0.1854 0.3554 0.1402 -0.0503
16 F :fzzz -0.0514 0.3153 0.0000 -0.1262 -0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7504 -0.1827 -0.2564 -2.5184 -0.0000 -0.2335 -0.1261
2 F :px -0.0053 -0.9123 0.4861 4.2028 0.0000 -0.2928 3.3651
3 F :px 0.0202 1.3087 -0.3514 0.0576 -0.0000 0.1272 -0.5552
4 F :dxz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
5 F :dxz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
6 F :fxxx 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
7 F :fxyy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
8 F :fxzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
Orbital 8
1 F :px 0.2568
2 F :px -1.6423
4 F :dxz -0.7047
5 F :dxz 0.6405
6 F :fxxx 0.2961
7 F :fxyy 0.2961
8 F :fxzz -0.0520
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7504 -0.1827 -0.2564 -2.5184 0.0000 -0.2335 -0.1261
2 F :py -0.0053 -0.9123 0.4861 4.2028 -0.0000 -0.2928 3.3651
3 F :py 0.0202 1.3087 -0.3514 0.0576 0.0000 0.1272 -0.5552
4 F :dyz 0.0001 0.0080 0.0058 0.0025 -0.0000 -0.3576 -0.3291
5 F :dyz 0.0019 0.0023 0.8754 -0.1185 0.0000 0.0760 0.1782
6 F :fxxy 0.0004 0.0628 -0.0381 -0.2905 0.4336 -0.0126 -0.5359
7 F :fyyy 0.0004 0.0628 -0.0381 -0.2905 -0.1445 -0.0126 -0.5359
8 F :fyzz 0.0012 0.0634 -0.0161 -0.3200 0.0000 0.4854 -0.5085
Orbital 8
1 F :py 0.2568
2 F :py -1.6423
4 F :dyz -0.7047
5 F :dyz 0.6405
6 F :fxxy 0.2961
7 F :fyyy 0.2961
8 F :fyzz -0.0520
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0015 -0.0972 -0.8198
2 F :dxy 0.7333 0.0132 0.4421
3 F :fxyz 0.0078 0.7107 -0.1007
Total CPU time used in SIRIUS : 0.18 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 11:51:10 2019
Host name : nazare079.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4205
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -26.4202
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster MP2 energy : -199.2745261417869642
Iter. 1: Coupled cluster CC2 energy : -199.2745018588009316
Iter. 2: Coupled cluster CC2 energy : -199.2799729163278926
Iter. 3: Coupled cluster CC2 energy : -199.2807498949426019
Iter. 4: Coupled cluster CC2 energy : -199.2806959947157281
Iter. 5: Coupled cluster CC2 energy : -199.2806906323806970
Iter. 6: Coupled cluster CC2 energy : -199.2806971471249540
Iter. 7: Coupled cluster CC2 energy : -199.2806967498721065
Iter. 8: Coupled cluster CC2 energy : -199.2806967408767491
CC2 energy converged to within 0.10D-07 is -199.280696740877
Final 2-norm of the CC vector function: 2.92369239D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total MP2 energy: -199.2745261418
Total CC2 energy: -199.2806967409
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0268832183 27.9429137930
2 1.1079025615 30.1475622675
3 1.1083355505 30.1593444983
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.253813522537769
@@ 1 2 -198.172794179400654
@@ 1 3 -198.172361190372072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1233 %
Double Excitation Contribution : 6.8767 %
||T1||/||T2|| : 3.6799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | -0.302682 |
| 5 5 | 1 1 | 41 | | -0.893396 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.105894 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.126696 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.072122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193001
Printed all double excitations greater than 0.052447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2330 %
Double Excitation Contribution : 3.7670 %
||T1||/||T2|| : 5.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.905407 |
| 5 5 | 1 1 | 41 | | -0.279947 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.064200 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | -0.041968 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | 6937 | 0.062778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.196197
Printed all double excitations greater than 0.038818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1105 %
Double Excitation Contribution : 2.8895 %
||T1||/||T2|| : 5.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.294579 |
| 3 3 | 1 1 | 34 | | -0.294579 |
| 6 6 | 1 1 | 55 | | 0.630862 |
| 7 7 | 1 1 | 62 | | -0.630862 |
+-----------------------------------------------------------------------------+
| 6 2 6 2 | 1 1 1 1 | 55 27 | 1512 | -0.038434 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | 1925 | 0.038434 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | 6440 | 0.059356 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | 6664 | -0.059356 |
| 2 6 6 2 | 1 1 1 1 | 56 29 | 7588 | -0.034915 |
| 3 7 7 3 | 1 1 1 1 | 63 36 | 8008 | 0.034915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.033997
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 14
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9374663599 25.5097573020
2 1.0141737374 27.5970712232
3 1.0685963007 29.0779845033
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.343230381020106
@@ 1 2 -198.266523003508013
@@ 1 3 -198.212100440189857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.5098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8303 %
Double Excitation Contribution (+/-): 0.2448 % / 0.9249 %
||T1||/||T2|| : 9.1921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.932677 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.039284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.5971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2757 %
Double Excitation Contribution (+/-): 0.3246 % / 0.3997 %
||T1||/||T2|| : 11.7075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.450755 |
| 2 2 | 1 1 | 27 | | 0.395700 |
| 3 3 | 1 1 | 34 | | 0.395700 |
| 6 6 | 1 1 | 55 | | 0.451624 |
| 7 7 | 1 1 | 62 | | 0.451624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.006323 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007705 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006827 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.005452 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.003620 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007705 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006827 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.005452 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.003620 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005402 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.015655 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.004903 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003826 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009781 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (-) 1499 | -0.004151 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006532 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004462 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003826 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009781 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (-) 1905 | -0.004151 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006532 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004462 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.009084 |
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003874 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.011390 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.011390 |
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003874 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.003588 |
| 6 5 6 5 | 1 2 1 1 | 55 42 | (-) 1527 | 0.003493 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.003588 |
| 7 5 7 5 | 1 2 1 1 | 62 42 | (-) 1933 | 0.003493 |
| 6 6 6 6 | 3 1 1 1 | 57 55 | (-) 1651 | -0.003784 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.013725 |
| 7 7 7 7 | 3 1 1 1 | 64 62 | (-) 2078 | -0.003784 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003768 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.004247 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.011749 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.003836 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.003740 |
| 6 1 5 2 | 1 1 1 1 | 31 15 | (+) 2826 | 0.005308 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.004237 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003768 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.004247 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.011749 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.003836 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.003740 |
| 7 1 5 3 | 1 1 1 1 | 31 18 | (+) 4314 | 0.005308 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.004237 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.009157 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.009157 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.010301 |
| 5 5 1 1 | 2 1 2 1 | 16 1 | (-) 6140 | 0.003562 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.013298 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.006877 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.014508 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.014025 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005361 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.007327 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.006877 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.014508 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.014025 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005361 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.007327 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.013218 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006941 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.007802 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.009595 |
| 2 5 6 1 | 3 1 1 2 | 58 15 | (-) 7687 | 0.003437 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007893 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.007802 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.009595 |
| 3 5 7 1 | 3 1 1 2 | 65 15 | (-) 8114 | 0.003437 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007893 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.007602 |
| 2 6 6 2 | 3 1 1 1 | 58 29 | (-) 7701 | -0.003573 |
| 3 7 7 3 | 3 1 1 1 | 65 36 | (-) 8135 | -0.003573 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.006111 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (+) 7658 | 0.003431 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004346 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.006111 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (+) 8078 | 0.003431 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004346 |
| 2 2 6 6 | 3 1 1 1 | 58 56 | (-) 7728 | -0.003746 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.010298 |
| 3 3 7 7 | 3 1 1 1 | 65 63 | (-) 8162 | -0.003746 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.004090 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.004090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.199274
Printed all double excitations greater than 0.003404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1967 %
Double Excitation Contribution (+/-): 0.2415 % / 0.5618 %
||T1||/||T2|| : 11.1121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.436682 |
| 3 3 | 1 1 | 34 | | 0.436682 |
| 6 6 | 1 1 | 55 | | -0.551182 |
| 7 7 | 1 1 | 62 | | 0.551182 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.019665 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | -0.018716 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | 0.020119 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.018716 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.020119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292413698 6.2379749901
2 0.9240860757 25.1456612480
3 1.0111852528 27.5157504203
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.051455371091151
@@ 2 2 -198.356610665213083
@@ 2 3 -198.269511488116024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2871 %
Double Excitation Contribution : 3.7129 %
||T1||/||T2|| : 5.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.969855 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.116654 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.044391 |
| 6 5 1 1 | 3 6 1 2 | 3 20 | 6699 | -0.041401 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | 6692 | -0.043216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8997 %
Double Excitation Contribution : 5.1003 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.958182 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 7 2 2 | 11 21 | 6761 | -0.048727 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.103794 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.047151 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.050561 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.054085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6590 %
Double Excitation Contribution : 6.3410 %
||T1||/||T2|| : 3.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.962501 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.062033 |
| 2 1 5 5 | 1 8 1 1 | 32 50 | 8348 | -0.062835 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.154549 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.055588 |
| 1 1 6 5 | 1 8 1 1 | 39 50 | 8355 | -0.053456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050363
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 38
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 15
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1779384482 4.8419514790
2 0.9008482770 24.5133285813
3 0.9865990553 26.8467259558
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.102758292703413
@@ 2 2 -198.379848463842393
@@ 2 3 -198.294097685545694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.2727 % / 0.8059 %
||T1||/||T2|| : 9.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.980745 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.049759 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.020998 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.026662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4660 %
Double Excitation Contribution (+/-): 0.5192 % / 1.0149 %
||T1||/||T2|| : 8.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.294258 |
| 5 6 | 2 1 | 39 | | 0.932803 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.046534 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.045176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2522 %
Double Excitation Contribution (+/-): 1.0660 % / 1.6817 %
||T1||/||T2|| : 5.9492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.937330 |
| 5 6 | 2 1 | 39 | | -0.257580 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.071229 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | -0.038681 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | 0.039918 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.080269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2292413698 6.2379749901
2 0.9240860757 25.1456612480
3 1.0111852528 27.5157504203
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.051455371091151
@@ 3 2 -198.356610665213111
@@ 3 3 -198.269511488116024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2871 %
Double Excitation Contribution : 3.7129 %
||T1||/||T2|| : 5.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.969855 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.044391 |
| 4 5 6 1 | 3 9 1 2 | 41 23 | 6899 | -0.041401 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.116654 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | 6906 | -0.043216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196252
Printed all double excitations greater than 0.038538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8997 %
Double Excitation Contribution : 5.1003 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.958182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 2 11 2 2 | 9 25 | 6975 | -0.048727 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.103794 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.047151 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.054085 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.050561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6590 %
Double Excitation Contribution : 6.3410 %
||T1||/||T2|| : 3.8432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.962501 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.062033 |
| 5 1 3 5 | 6 12 1 1 | 23 54 | 8555 | -0.053456 |
| 5 1 3 5 | 13 12 1 1 | 30 54 | 8562 | -0.062835 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.154549 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.055588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193555
Printed all double excitations greater than 0.050363
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1779384482 4.8419514790
2 0.9008482770 24.5133285813
3 0.9865990553 26.8467259558
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.102758292703413
@@ 3 2 -198.379848463842393
@@ 3 3 -198.294097685545694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9214 %
Double Excitation Contribution (+/-): 0.2727 % / 0.8059 %
||T1||/||T2|| : 9.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.980745 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.020998 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.049759 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.026662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4660 %
Double Excitation Contribution (+/-): 0.5192 % / 1.0149 %
||T1||/||T2|| : 8.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.294258 |
| 5 7 | 2 1 | 42 | | 0.932803 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.046534 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.045176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2522 %
Double Excitation Contribution (+/-): 1.0660 % / 1.6817 %
||T1||/||T2|| : 5.9492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.937330 |
| 5 7 | 2 1 | 42 | | -0.257580 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.071229 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | -0.038681 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | 0.039918 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.080269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033153
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.1035157349 30.0281906438
2 1.1083353569 30.1593392289
3 1.1355269551 30.8992602558
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.177181005989496
@@ 4 2 -198.172361384021912
@@ 4 3 -198.145169785785555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 30.0282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2500 %
Double Excitation Contribution : 2.7500 %
||T1||/||T2|| : 5.9467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.340389 |
| 3 2 | 1 1 | 7 | | -0.340389 |
| 6 7 | 1 1 | 31 | | 0.607788 |
| 7 6 | 1 1 | 24 | | -0.607788 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.053663 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.053663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197231
Printed all double excitations greater than 0.033166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7937 %
Double Excitation Contribution : 3.2063 %
||T1||/||T2|| : 5.4945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.294100 |
| 3 2 | 1 1 | 7 | | 0.294100 |
| 6 7 | 1 1 | 31 | | 0.629832 |
| 7 6 | 1 1 | 24 | | 0.629832 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.059262 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.059262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.196768
Printed all double excitations greater than 0.035812
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5478 %
Double Excitation Contribution : 7.4522 %
||T1||/||T2|| : 3.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.620916 |
| 3 2 | 1 1 | 7 | | -0.620916 |
| 6 7 | 1 1 | 31 | | 0.276815 |
| 7 6 | 1 1 | 24 | | 0.276815 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | 0.070711 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.070711 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.116546 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | -0.116546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054597
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0685955274 29.0779634607
2 1.1043563718 30.0510655368
3 1.1327957404 30.8249401233
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.212101213490740
@@ 4 2 -198.176340369112097
@@ 4 3 -198.147901000480800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 29.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1966 %
Double Excitation Contribution (+/-): 0.2415 % / 0.5619 %
||T1||/||T2|| : 11.1118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.436689 |
| 3 2 | 1 1 | 7 | | 0.436689 |
| 6 7 | 1 1 | 31 | | 0.551176 |
| 7 6 | 1 1 | 24 | | 0.551176 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.018718 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.020122 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.018718 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.020122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199195
Printed all double excitations greater than 0.017926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.0511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9733 %
Double Excitation Contribution (+/-): 0.3018 % / 0.7249 %
||T1||/||T2|| : 9.8181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.345111 |
| 3 2 | 1 1 | 7 | | 0.345111 |
| 6 7 | 1 1 | 31 | | -0.612199 |
| 7 6 | 1 1 | 24 | | 0.612199 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.025158 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.026984 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | -0.025158 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | 0.026984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198971
Printed all double excitations greater than 0.020266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.8249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6491 %
Double Excitation Contribution (+/-): 1.3477 % / 2.0033 %
||T1||/||T2|| : 5.3705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.546661 |
| 3 2 | 1 1 | 7 | | -0.546661 |
| 6 7 | 1 1 | 31 | | 0.428521 |
| 7 6 | 1 1 | 24 | | 0.428521 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (+) 416 | 0.053532 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (+) 2168 | 0.053532 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (+) 8777 | 0.039813 |
| 4 5 5 1 | 2 12 1 1 | 22 12 | (-) 8777 | -0.042431 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (+) 9260 | 0.039813 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | (-) 9260 | -0.042431 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | 0.057962 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | 0.057962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036611
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6260082844 17.0345519448
2 0.9675146941 26.3274140686
3 1.0404904026 28.3131841116
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.654688456498832
@@ 5 2 -198.313182046824636
@@ 5 3 -198.240206338290307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9324 %
Double Excitation Contribution : 3.0676 %
||T1||/||T2|| : 5.6213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.203974 |
| 3 7 | 1 1 | 63 | | 0.203974 |
| 5 1 | 1 2 | 15 | | 0.925235 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.088113 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | 1061 | -0.037556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196909
Printed all double excitations greater than 0.035029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6945 %
Double Excitation Contribution : 4.3055 %
||T1||/||T2|| : 4.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.689886 |
| 3 7 | 1 1 | 63 | | -0.689886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.080725 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.080725 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.065478 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.065478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3417 %
Double Excitation Contribution : 5.6583 %
||T1||/||T2|| : 4.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.598297 |
| 3 7 | 1 1 | 63 | | 0.598297 |
| 5 1 | 1 2 | 15 | | -0.222372 |
| 5 1 | 2 2 | 16 | | -0.353101 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.092532 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.092532 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.061889 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | 3774 | -0.050761 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | 4243 | -0.050761 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | -0.061889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.194259
Printed all double excitations greater than 0.047574
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3596551256 9.7867138047
2 0.9066272571 24.6705826293
3 0.9434326507 25.6721083343
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.921041615317193
@@ 5 2 -198.374069483735610
@@ 5 3 -198.337264090181890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5057 %
Double Excitation Contribution (+/-): 0.1321 % / 0.3622 %
||T1||/||T2|| : 14.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.979010 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014789 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.5162 % / 0.6919 %
||T1||/||T2|| : 9.0430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.678797 |
| 3 7 | 1 1 | 63 | | 0.678797 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | 0.037023 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.037023 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | -0.032119 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.032119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.5490 % / 0.9382 %
||T1||/||T2|| : 8.1390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.695912 |
| 3 7 | 1 1 | 63 | | 0.695912 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 979 | -0.038875 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | (-) 986 | 0.038875 |
| 1 6 5 6 | 6 1 1 1 | 48 55 | (-) 3774 | -0.026171 |
| 6 7 2 7 | 6 1 1 1 | 34 62 | (-) 4243 | 0.026171 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (+) 5456 | 0.036302 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (+) 8534 | -0.036302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024390
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3956204404 10.7653798037
2 0.8391077404 22.8332831171
3 1.0563539721 28.7448537976
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.885076300524418
@@ 6 2 -198.441589000494275
@@ 6 3 -198.224342768737046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9209 %
Double Excitation Contribution : 5.0791 %
||T1||/||T2|| : 4.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.963575 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | 848 | -0.052831 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.150350 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | 3386 | -0.049476 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.058275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3251 %
Double Excitation Contribution : 4.6749 %
||T1||/||T2|| : 4.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.969589 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.113306 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.047304 |
| 3 2 7 1 | 4 5 1 2 | 66 12 | 825 | -0.045458 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060281 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.046233 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.045865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1761 %
Double Excitation Contribution : 3.8239 %
||T1||/||T2|| : 5.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.880444 |
| 5 2 | 2 1 | 16 | | -0.421956 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | 772 | 0.078271 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.044133 |
| 5 5 1 6 | 5 7 2 1 | 19 44 | 2986 | -0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039110
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 15
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3553555985 9.6697177233
2 0.8188140987 22.2810650374
3 1.0434265968 28.3930820200
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.925341142326999
@@ 6 2 -198.461882642134327
@@ 6 3 -198.237270144091070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7131 %
Double Excitation Contribution (+/-): 0.2774 % / 1.0095 %
||T1||/||T2|| : 8.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.980331 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.024733 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.061187 |
| 5 5 1 6 | 5 13 1 1 | 5 50 | (-) 3386 | -0.024239 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.028732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3501 %
Double Excitation Contribution (+/-): 0.6147 % / 1.0352 %
||T1||/||T2|| : 7.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.980541 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.054887 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.051894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6631 %
Double Excitation Contribution (+/-): 0.4291 % / 0.9078 %
||T1||/||T2|| : 8.5907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.833991 |
| 5 2 | 2 1 | 16 | | -0.529442 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 13 5 1 2 | 13 12 | (-) 772 | 0.033151 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.024715 |
| 1 1 6 1 | 11 5 1 2 | 49 18 | (+) 4693 | -0.038322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023125
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3956204404 10.7653798037
2 0.8391077404 22.8332831171
3 1.0563539721 28.7448537976
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.885076300524418
@@ 7 2 -198.441589000494275
@@ 7 3 -198.224342768737046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9209 %
Double Excitation Contribution : 5.0791 %
||T1||/||T2|| : 4.3230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.963575 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | 851 | -0.052831 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.150350 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.058275 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | 3011 | -0.049476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194855
Printed all double excitations greater than 0.045074
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3251 %
Double Excitation Contribution : 4.6749 %
||T1||/||T2|| : 4.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.969589 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.113306 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.047304 |
| 3 3 7 1 | 7 5 1 2 | 69 12 | 828 | -0.045458 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060281 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.046233 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.045865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.195269
Printed all double excitations greater than 0.043243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.7449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1761 %
Double Excitation Contribution : 3.8239 %
||T1||/||T2|| : 5.0151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.880444 |
| 5 3 | 2 1 | 19 | | -0.421956 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | 775 | 0.078271 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.044133 |
| 1 5 5 7 | 13 9 1 1 | 55 49 | 3367 | -0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196139
Printed all double excitations greater than 0.039110
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 18
Start vector guessed from diagonal
... selected element no. 42
Start vector guessed from diagonal
... selected element no. 43
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3553555985 9.6697177233
2 0.8188140987 22.2810650374
3 1.0434265968 28.3930820200
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.925341142326999
@@ 7 2 -198.461882642134356
@@ 7 3 -198.237270144091070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7131 %
Double Excitation Contribution (+/-): 0.2774 % / 1.0095 %
||T1||/||T2|| : 8.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.980331 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.024733 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.061187 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.028732 |
| 1 5 5 7 | 2 4 1 1 | 44 44 | (-) 3011 | -0.024239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3501 %
Double Excitation Contribution (+/-): 0.6147 % / 1.0352 %
||T1||/||T2|| : 7.7207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.980541 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.054887 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.051894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198343
Printed all double excitations greater than 0.025690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.3931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6631 %
Double Excitation Contribution (+/-): 0.4291 % / 0.9078 %
||T1||/||T2|| : 8.5907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.833991 |
| 5 3 | 2 1 | 19 | | -0.529442 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 2 5 2 2 | 16 12 | (-) 775 | 0.033151 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.024715 |
| 3 1 5 1 | 6 9 1 2 | 37 22 | (+) 6895 | -0.038322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023125
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9666178452 26.3030095701
2 0.9675155147 26.3274363989
3 1.2743901219 34.6779192410
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.314078895669439
@@ 8 2 -198.313181226204222
@@ 8 3 -198.006306618956444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8737 %
Double Excitation Contribution : 4.1263 %
||T1||/||T2|| : 4.8203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.690043 |
| 3 6 | 1 1 | 24 | | 0.690083 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080308 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.080303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.195830
Printed all double excitations greater than 0.040626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6944 %
Double Excitation Contribution : 4.3056 %
||T1||/||T2|| : 4.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.689825 |
| 3 6 | 1 1 | 24 | | 0.689946 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.080729 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.080715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195647
Printed all double excitations greater than 0.041500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.6779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8281 %
Double Excitation Contribution : 6.1719 %
||T1||/||T2|| : 3.8990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.684556 |
| 7 2 | 1 1 | 7 | | 0.684043 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | -0.050336 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.050372 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | 542 | 0.107274 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | 549 | 0.107360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193730
Printed all double excitations greater than 0.049687
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9434334605 25.6721303694
2 0.9671939503 26.3186861877
3 1.2603031176 34.2945923537
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.337263280407058
@@ 8 2 -198.313502790556868
@@ 8 3 -198.020393623290545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.5489 % / 0.9382 %
||T1||/||T2|| : 8.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.695913 |
| 3 6 | 1 1 | 24 | | 0.695911 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.038873 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.038873 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.036301 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.036300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3182 %
Double Excitation Contribution (+/-): 0.6164 % / 1.0654 %
||T1||/||T2|| : 7.6459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.698843 |
| 3 6 | 1 1 | 24 | | 0.698844 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.040692 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.040693 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.038025 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | 0.038025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.2946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3624 %
Double Excitation Contribution (+/-): 1.0221 % / 1.6155 %
||T1||/||T2|| : 6.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 14 | | 0.694947 |
| 7 2 | 1 1 | 7 | | 0.694946 |
+-----------------------------------------------------------------------------+
| 2 3 6 2 | 4 2 1 1 | 59 8 | (+) 542 | 0.050497 |
| 2 3 6 2 | 4 2 1 1 | 59 8 | (-) 542 | 0.055280 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (+) 549 | 0.050498 |
| 3 3 7 2 | 4 2 1 1 | 66 8 | (-) 549 | 0.055281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197345
Printed all double excitations greater than 0.032481
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2806967408767491
Iter. 1: Coupled cluster CCSD energy : -199.2689384405844351
Iter. 2: Coupled cluster CCSD energy : -199.2768678172283785
Iter. 3: Coupled cluster CCSD energy : -199.2785221579926827
Iter. 4: Coupled cluster CCSD energy : -199.2786619380894422
Iter. 5: Coupled cluster CCSD energy : -199.2786862475835505
Iter. 6: Coupled cluster CCSD energy : -199.2786710072757330
Iter. 7: Coupled cluster CCSD energy : -199.2786675269503007
Iter. 8: Coupled cluster CCSD energy : -199.2786666035877090
Iter. 9: Coupled cluster CCSD energy : -199.2786663100357600
Iter. 10: Coupled cluster CCSD energy : -199.2786662539098756
Iter. 11: Coupled cluster CCSD energy : -199.2786662163368874
Iter. 12: Coupled cluster CCSD energy : -199.2786662141777470
CCSD energy converged to within 0.10D-07 is -199.278666214178
Final 2-norm of the CC vector function: 1.77534992D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.2806967409
Total CCSD energy: -199.2786662142
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242494541 16.9866917372
2 0.6327694779 17.2185333795
3 0.9715523656 26.4372847008
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.654416760121165
@@ 1 2 -198.645896736278445
@@ 1 3 -198.307113848565677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2998 %
Double Excitation Contribution : 99.7002 %
||T1||/||T2|| : 0.0548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.014943 |
| 3 3 | 1 1 | 34 | | -0.014943 |
| 6 6 | 1 1 | 55 | | -0.034071 |
| 7 7 | 1 1 | 62 | | 0.034071 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.613401 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.613401 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.290011 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.290011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.010951
Printed all double excitations greater than 0.199700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0903 %
Double Excitation Contribution : 98.9097 %
||T1||/||T2|| : 0.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.087050 |
| 6 6 | 1 1 | 55 | | -0.034229 |
| 7 7 | 1 1 | 62 | | -0.034229 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.603961 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.603961 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.301364 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.301364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.020884
Printed all double excitations greater than 0.198907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4373 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7221 %
Double Excitation Contribution : 21.2779 %
||T1||/||T2|| : 1.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.855103 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | 6125 | -0.112492 |
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.339868 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.123478 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.123294 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.123294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.177451
Printed all double excitations greater than 0.092256
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9259480164 25.1963272318
2 1.0081143943 27.4321881099
3 1.0643946740 28.9636524244
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.352718197809736
@@ 1 2 -198.270551819913806
@@ 1 3 -198.214271540210660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3304 %
Double Excitation Contribution (+/-): 0.2188 % / 1.4508 %
||T1||/||T2|| : 7.6742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.935741 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.051436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1164 %
Double Excitation Contribution (+/-): 0.3069 % / 0.5766 %
||T1||/||T2|| : 10.5915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.442731 |
| 2 2 | 1 1 | 27 | | 0.412332 |
| 3 3 | 1 1 | 34 | | 0.412332 |
| 6 6 | 1 1 | 55 | | 0.443566 |
| 7 7 | 1 1 | 62 | | 0.443566 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.004636 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (+) 365 | -0.007550 |
| 2 1 2 1 | 1 1 1 2 | 27 14 | (-) 365 | -0.006687 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (+) 366 | 0.006081 |
| 2 1 2 1 | 1 2 1 2 | 27 15 | (-) 366 | -0.004295 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (+) 575 | -0.007550 |
| 3 1 3 1 | 1 1 1 2 | 34 14 | (-) 575 | -0.006687 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (+) 576 | 0.006081 |
| 3 1 3 1 | 1 2 1 2 | 34 15 | (-) 576 | -0.004295 |
| 5 1 5 1 | 1 1 1 1 | 41 1 | (-) 821 | 0.005296 |
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | -0.014199 |
| 5 1 5 1 | 2 1 1 2 | 42 14 | (-) 875 | -0.006494 |
| 5 1 5 1 | 1 2 1 2 | 41 15 | (+) 835 | 0.003893 |
| 6 1 6 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.003821 |
| 6 1 6 1 | 1 1 1 2 | 55 14 | (+) 1499 | -0.009069 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (+) 1500 | 0.006559 |
| 6 1 6 1 | 1 2 1 2 | 55 15 | (-) 1500 | -0.004587 |
| 7 1 7 1 | 1 1 1 1 | 62 1 | (-) 1892 | 0.003821 |
| 7 1 7 1 | 1 1 1 2 | 62 14 | (+) 1905 | -0.009069 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (+) 1906 | 0.006559 |
| 7 1 7 1 | 1 2 1 2 | 62 15 | (-) 1906 | -0.004587 |
| 3 2 3 2 | 1 1 1 1 | 34 27 | (+) 588 | -0.010662 |
| 5 2 5 2 | 1 1 1 1 | 41 27 | (+) 847 | -0.003989 |
| 6 2 6 2 | 1 1 1 1 | 55 27 | (+) 1512 | -0.005776 |
| 6 2 6 2 | 1 3 1 1 | 55 29 | (-) 1514 | 0.003780 |
| 7 2 7 2 | 1 1 1 1 | 62 27 | (+) 1918 | -0.012458 |
| 5 3 5 3 | 1 1 1 1 | 41 34 | (+) 854 | -0.003989 |
| 6 3 6 3 | 1 1 1 1 | 55 34 | (+) 1519 | -0.012458 |
| 7 3 7 3 | 1 1 1 1 | 62 34 | (+) 1925 | -0.005776 |
| 7 3 7 3 | 1 3 1 1 | 62 36 | (-) 1927 | 0.003780 |
| 6 5 6 5 | 1 1 1 1 | 55 41 | (+) 1526 | -0.004157 |
| 7 5 7 5 | 1 1 1 1 | 62 41 | (+) 1932 | -0.004157 |
| 7 6 7 6 | 1 1 1 1 | 62 55 | (+) 1946 | -0.014028 |
| 6 2 5 1 | 1 2 1 2 | 31 9 | (-) 2820 | -0.003942 |
| 5 2 6 1 | 1 1 1 1 | 38 1 | (-) 3050 | -0.005983 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (+) 3057 | -0.012894 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.015064 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (+) 3095 | 0.003963 |
| 5 2 6 1 | 2 1 1 2 | 39 8 | (-) 3095 | -0.005276 |
| 5 2 6 1 | 1 2 1 2 | 38 9 | (-) 3058 | 0.005312 |
| 5 1 6 2 | 1 1 1 1 | 38 15 | (-) 3064 | 0.008238 |
| 5 1 6 2 | 1 2 1 1 | 38 16 | (-) 3065 | 0.003772 |
| 5 1 6 2 | 1 3 1 1 | 38 17 | (-) 3066 | -0.004103 |
| 5 4 6 3 | 1 1 1 1 | 38 28 | (-) 3077 | 0.004103 |
| 5 6 6 5 | 1 1 1 1 | 38 31 | (-) 3080 | -0.006169 |
| 5 5 6 6 | 2 1 1 1 | 39 38 | (-) 3125 | 0.004286 |
| 7 3 5 1 | 1 2 1 2 | 31 9 | (-) 4305 | -0.003942 |
| 5 3 7 1 | 1 1 1 1 | 41 1 | (-) 4652 | -0.005983 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (+) 4659 | -0.012894 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.015064 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (+) 4700 | 0.003963 |
| 5 3 7 1 | 2 1 1 2 | 42 8 | (-) 4700 | -0.005276 |
| 5 3 7 1 | 1 2 1 2 | 41 9 | (-) 4660 | 0.005312 |
| 5 4 7 2 | 1 1 1 1 | 41 15 | (-) 4666 | 0.004103 |
| 5 1 7 3 | 1 1 1 1 | 41 18 | (-) 4669 | 0.008238 |
| 5 1 7 3 | 1 2 1 1 | 41 19 | (-) 4670 | 0.003772 |
| 5 1 7 3 | 1 3 1 1 | 41 20 | (-) 4671 | 0.004103 |
| 5 7 7 5 | 1 1 1 1 | 41 31 | (-) 4682 | -0.006169 |
| 5 5 7 7 | 2 1 1 1 | 42 41 | (-) 4733 | 0.004286 |
| 6 3 7 2 | 1 1 1 1 | 31 7 | (+) 5788 | 0.006843 |
| 7 2 6 3 | 1 1 1 1 | 24 14 | (+) 5606 | 0.006843 |
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | -0.015056 |
| 5 5 1 1 | 1 2 2 1 | 15 2 | (-) 6126 | 0.006234 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | (-) 6154 | 0.016672 |
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 6426 | 0.005993 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 6440 | 0.012268 |
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 6440 | -0.015188 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 6441 | -0.005318 |
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 6441 | 0.006640 |
| 7 5 3 1 | 1 1 1 1 | 36 1 | (-) 6650 | 0.005993 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (+) 6664 | 0.012268 |
| 7 5 3 1 | 1 1 1 2 | 36 15 | (-) 6664 | -0.015188 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (+) 6665 | -0.005318 |
| 7 5 3 1 | 1 2 1 2 | 36 16 | (-) 6665 | 0.006640 |
| 1 5 5 1 | 1 1 1 2 | 43 15 | (-) 6937 | -0.014682 |
| 1 5 5 1 | 1 2 1 2 | 43 16 | (-) 6938 | 0.006929 |
| 2 5 6 1 | 1 1 1 1 | 56 1 | (-) 7560 | 0.008204 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.015024 |
| 2 5 6 1 | 1 2 1 2 | 56 16 | (-) 7575 | 0.007963 |
| 3 5 7 1 | 1 1 1 1 | 63 1 | (-) 7973 | 0.008204 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.015024 |
| 3 5 7 1 | 1 2 1 2 | 63 16 | (-) 7988 | 0.007963 |
| 7 6 3 2 | 1 1 1 1 | 36 29 | (+) 6678 | -0.005423 |
| 2 1 6 5 | 1 1 1 1 | 56 43 | (+) 7602 | -0.004374 |
| 2 1 6 5 | 2 1 1 1 | 57 43 | (-) 7658 | 0.004420 |
| 3 1 7 5 | 1 1 1 1 | 63 43 | (+) 8015 | -0.004374 |
| 3 1 7 5 | 2 1 1 1 | 64 43 | (-) 8078 | 0.004420 |
| 3 2 7 6 | 1 1 1 1 | 63 56 | (+) 8028 | -0.008735 |
| 5 6 2 1 | 1 1 1 1 | 15 1 | (-) 8540 | -0.004558 |
| 5 6 2 1 | 1 1 1 2 | 15 8 | (-) 8547 | 0.009858 |
| 2 5 5 2 | 1 1 1 1 | 32 15 | (-) 8945 | 0.006845 |
| 5 7 3 1 | 1 1 1 1 | 18 1 | (-) 10073 | -0.004558 |
| 5 7 3 1 | 1 1 1 2 | 18 8 | (-) 10080 | 0.009858 |
| 3 5 5 3 | 1 1 1 1 | 32 18 | (-) 10433 | 0.006845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.003760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0840 %
Double Excitation Contribution (+/-): 0.1834 % / 0.7327 %
||T1||/||T2|| : 10.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.465867 |
| 3 3 | 1 1 | 34 | | 0.465867 |
| 6 6 | 1 1 | 55 | | -0.526133 |
| 7 7 | 1 1 | 62 | | 0.526133 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.020409 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.019590 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.019590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019142
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261297662 6.1533039493
2 0.9320969672 25.3636486963
3 1.0254980319 27.9052209532
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.052536447980287
@@ 2 2 -198.346569246947098
@@ 2 3 -198.253168182255791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8550 %
Double Excitation Contribution : 5.1450 %
||T1||/||T2|| : 4.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.962007 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.159702 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.046990 |
| 1 5 6 1 | 11 4 1 2 | 49 18 | 6637 | -0.046884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6857 %
Double Excitation Contribution : 5.3143 %
||T1||/||T2|| : 4.2210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.197329 |
| 5 6 | 2 1 | 39 | | 0.940131 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.058430 |
| 6 5 5 5 | 3 9 1 1 | 33 49 | 2625 | -0.047661 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.084311 |
| 5 5 2 1 | 11 6 1 2 | 25 20 | 6721 | -0.048077 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.057265 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.048195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2582 %
Double Excitation Contribution : 7.7418 %
||T1||/||T2|| : 3.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.940704 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | 2530 | 0.060361 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | -0.064180 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | 0.178972 |
| 1 1 6 5 | 8 7 1 1 | 46 49 | 8308 | -0.058670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055648
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747090719 4.7540756801
2 0.9038567649 24.5951937015
3 1.0015566239 27.2537420999
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.103957142288465
@@ 2 2 -198.374809449241582
@@ 2 3 -198.277109590315803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7325 %
Double Excitation Contribution (+/-): 0.1971 % / 1.0704 %
||T1||/||T2|| : 8.8257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.978904 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.063210 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.031095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5230 %
Double Excitation Contribution (+/-): 0.3304 % / 1.1466 %
||T1||/||T2|| : 8.1674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.376529 |
| 5 6 | 2 1 | 39 | | 0.900936 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (-) 2530 | 0.027675 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (+) 6720 | 0.033997 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | (-) 6720 | -0.039463 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | (-) 8376 | -0.026940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6708 %
Double Excitation Contribution (+/-): 0.7480 % / 2.5812 %
||T1||/||T2|| : 5.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.896319 |
| 5 6 | 2 1 | 39 | | -0.339205 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 9 7 1 1 | 46 47 | (+) 2530 | -0.059156 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.080089 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | (-) 8307 | -0.093812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261297662 6.1533039493
2 0.9320969672 25.3636486963
3 1.0254980319 27.9052209532
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.052536447980287
@@ 3 2 -198.346569246947098
@@ 3 3 -198.253168182255791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8550 %
Double Excitation Contribution : 5.1450 %
||T1||/||T2|| : 4.2938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.962007 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.046990 |
| 4 5 6 1 | 2 8 1 2 | 40 22 | 6844 | -0.046884 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.159702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6857 %
Double Excitation Contribution : 5.3143 %
||T1||/||T2|| : 4.2210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.197329 |
| 5 7 | 2 1 | 42 | | 0.940131 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.058430 |
| 1 5 3 5 | 4 13 1 1 | 21 53 | 2829 | -0.047661 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.084311 |
| 8 5 2 1 | 2 10 1 2 | 16 24 | 6928 | -0.048077 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.048195 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.057265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.9052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2582 %
Double Excitation Contribution : 7.7418 %
||T1||/||T2|| : 3.4521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.940704 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | 2734 | 0.060361 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | -0.064180 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | 0.178972 |
| 3 1 5 5 | 6 11 1 1 | 37 53 | 8515 | -0.058670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055648
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1747090719 4.7540756801
2 0.9038567649 24.5951937015
3 1.0015566239 27.2537420999
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.103957142288465
@@ 3 2 -198.374809449241582
@@ 3 3 -198.277109590315803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7325 %
Double Excitation Contribution (+/-): 0.1971 % / 1.0704 %
||T1||/||T2|| : 8.8257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.978904 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.063210 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.031095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5230 %
Double Excitation Contribution (+/-): 0.3304 % / 1.1466 %
||T1||/||T2|| : 8.1674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.376529 |
| 5 7 | 2 1 | 42 | | 0.900936 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (-) 2734 | 0.027675 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (+) 6927 | 0.033997 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | (-) 6927 | -0.039463 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | (-) 8583 | -0.026940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.198518
Printed all double excitations greater than 0.024306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6708 %
Double Excitation Contribution (+/-): 0.7480 % / 2.5812 %
||T1||/||T2|| : 5.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.896319 |
| 5 7 | 2 1 | 42 | | -0.339205 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 4 11 1 1 | 34 51 | (+) 2734 | -0.059156 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.080089 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | (-) 8514 | -0.093812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196643
Printed all double excitations greater than 0.036492
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6242493825 16.9866897888
2 1.1010525873 29.9611649875
3 1.1036532446 30.0319324726
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.654416831723665
@@ 4 2 -198.177613626912375
@@ 4 3 -198.175012969604722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1560 %
Double Excitation Contribution : 99.8440 %
||T1||/||T2|| : 0.0395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.010774 |
| 3 2 | 1 1 | 7 | | 0.010774 |
| 6 7 | 1 1 | 31 | | -0.024573 |
| 7 6 | 1 1 | 24 | | -0.024573 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.884924 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.418394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.007898
Printed all double excitations greater than 0.199844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 29.9612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9223 %
Double Excitation Contribution : 3.0777 %
||T1||/||T2|| : 5.6118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.426368 |
| 3 2 | 1 1 | 7 | | -0.426368 |
| 6 7 | 1 1 | 31 | | 0.549330 |
| 7 6 | 1 1 | 24 | | -0.549330 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.042221 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.042221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0549 %
Double Excitation Contribution : 5.9451 %
||T1||/||T2|| : 3.9775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.424872 |
| 3 2 | 1 1 | 7 | | 0.424872 |
| 6 7 | 1 1 | 31 | | 0.537512 |
| 7 6 | 1 1 | 24 | | 0.537512 |
+-----------------------------------------------------------------------------+
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.144254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048765
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6077058777 16.5365181255
2 1.0643930477 28.9636081723
3 1.0904568121 29.6728392779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.670960336448360
@@ 4 2 -198.214273166443519
@@ 4 3 -198.188209402096248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5946 %
Double Excitation Contribution (+/-): 0.1227 % / 99.2827 %
||T1||/||T2|| : 0.0773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.017210 |
| 3 2 | 1 1 | 7 | | 0.017210 |
| 6 7 | 1 1 | 31 | | 0.049267 |
| 7 6 | 1 1 | 24 | | -0.049267 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.903366 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.368154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.015421
Printed all double excitations greater than 0.199405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0840 %
Double Excitation Contribution (+/-): 0.1837 % / 0.7324 %
||T1||/||T2|| : 10.4003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.465875 |
| 3 2 | 1 1 | 7 | | 0.465875 |
| 6 7 | 1 1 | 31 | | 0.526125 |
| 7 6 | 1 1 | 24 | | 0.526125 |
+-----------------------------------------------------------------------------+
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.019565 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.019565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.6728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2666 %
Double Excitation Contribution (+/-): 0.1622 % / 8.5713 %
||T1||/||T2|| : 3.2327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.454934 |
| 3 2 | 1 1 | 7 | | 0.454934 |
| 6 7 | 1 1 | 31 | | -0.498232 |
| 7 6 | 1 1 | 24 | | 0.498232 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.088584 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.250853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.191067
Printed all double excitations greater than 0.059105
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6226989482 16.9445003263
2 0.9743983572 26.5147280712
3 1.0520886054 28.6287872641
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.655967265987812
@@ 5 2 -198.304267856981483
@@ 5 3 -198.226577608792240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5887 %
Double Excitation Contribution : 4.4113 %
||T1||/||T2|| : 4.6550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.202785 |
| 3 7 | 1 1 | 63 | | 0.202785 |
| 5 1 | 1 2 | 15 | | 0.917261 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.117801 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.046909 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.046909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195539
Printed all double excitations greater than 0.042006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2675 %
Double Excitation Contribution : 4.7325 %
||T1||/||T2|| : 4.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.685333 |
| 3 7 | 1 1 | 63 | | -0.685333 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075442 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | -0.075442 |
| 7 6 3 6 | 6 1 1 1 | 41 55 | 3767 | -0.062281 |
| 7 7 3 7 | 6 1 1 1 | 41 62 | 4250 | 0.062281 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.049245 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.049245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8889 %
Double Excitation Contribution : 12.1111 %
||T1||/||T2|| : 2.6939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.557625 |
| 3 7 | 1 1 | 63 | | 0.557625 |
| 5 1 | 1 1 | 1 | | -0.257640 |
| 5 1 | 1 2 | 15 | | -0.204409 |
| 5 1 | 2 2 | 16 | | -0.372590 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 15 | 979 | 0.075755 |
| 5 1 1 1 | 6 2 2 2 | 20 15 | 986 | 0.075755 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | -0.097440 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.163595 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.163595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.187498
Printed all double excitations greater than 0.069602
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473642272 9.4522614484
2 0.6863863453 18.6775225576
3 0.6889390452 18.7469850573
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.931301986932908
@@ 5 2 -198.592279868909770
@@ 5 3 -198.589727168937458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4238 %
Double Excitation Contribution (+/-): 0.1199 % / 0.4563 %
||T1||/||T2|| : 13.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.977825 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004046 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.009480 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.011574 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008079 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005363 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004128 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003228 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008444 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003491 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.004931 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.013789 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.004635 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004621 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004621 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.013394 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006527 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005472 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006352 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006352 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010016 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005621 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003390 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003390 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.010496 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.008950 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006440 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003760 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008444 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008255 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.004787 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004298 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004207 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.005602 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.006966 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003145 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003707 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004298 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004207 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.003922 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.005602 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.006966 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003145 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003707 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003871 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006438 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003186 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005705 |
| 2 1 6 1 | 6 1 1 2 | 61 14 | (+) 958 | -0.003124 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003871 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006438 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005149 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003337 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005164 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003510 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004535 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (+) 1923 | 0.003043 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003712 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003337 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005164 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003510 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004535 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (+) 2399 | 0.003043 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003712 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003579 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003222 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003291 |
| 1 5 5 5 | 4 2 1 1 | 46 42 | (-) 2875 | 0.003218 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006404 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.003898 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005488 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (+) 3757 | -0.003080 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004392 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003745 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004727 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004523 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003461 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003397 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.007951 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010277 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.003898 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005488 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (+) 4233 | -0.003080 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004392 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003745 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004727 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004523 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003461 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003397 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.007951 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010277 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003268 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003268 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.007944 |
| 1 2 6 1 | 3 2 1 2 | 41 9 | (-) 5165 | -0.003072 |
| 4 2 7 1 | 1 2 1 2 | 52 9 | (-) 5176 | 0.003072 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004430 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004107 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.009358 |
| 6 1 1 2 | 4 1 2 1 | 11 15 | (-) 5459 | -0.003059 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.004994 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003488 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.005443 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.003684 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005495 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006040 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004205 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003268 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003268 |
| 3 3 5 1 | 7 2 1 2 | 38 9 | (-) 8078 | 0.003072 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.007944 |
| 1 3 7 1 | 3 2 1 2 | 44 9 | (-) 8084 | 0.003072 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004430 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004107 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.009358 |
| 7 1 1 3 | 4 1 2 1 | 11 18 | (-) 8537 | -0.003059 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.004994 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003488 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.005443 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.003684 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005495 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006040 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.003036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2232 %
Double Excitation Contribution (+/-): 0.1192 % / 98.6576 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.072001 |
| 3 7 | 1 1 | 63 | | -0.072001 |
| 6 2 | 1 1 | 29 | | -0.026035 |
| 7 3 | 1 1 | 36 | | 0.026035 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.689646 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.022120
Printed all double excitations greater than 0.198773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6979 %
Double Excitation Contribution (+/-): 0.1144 % / 98.1876 %
||T1||/||T2|| : 0.1314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.080183 |
| 3 7 | 1 1 | 63 | | -0.080183 |
| 5 1 | 1 1 | 1 | | -0.035572 |
| 5 1 | 1 2 | 15 | | -0.035160 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.687852 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.687852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.026061
Printed all double excitations greater than 0.198295
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804530137 10.3526531290
2 0.8488912708 23.0995065235
3 0.9521368079 25.9089605000
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.898213200501345
@@ 6 2 -198.429774943330699
@@ 6 3 -198.326529406284379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1761 %
Double Excitation Contribution : 9.8239 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.938333 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.253120 |
| 7 2 3 1 | 3 1 1 1 | 38 1 | 38 | -0.065026 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | 3008 | -0.063988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3133 %
Double Excitation Contribution : 4.6867 %
||T1||/||T2|| : 4.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.965718 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.105568 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.053359 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.047453 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.052243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1921 %
Double Excitation Contribution : 88.8079 %
||T1||/||T2|| : 0.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.196463 |
| 5 2 | 1 1 | 15 | | 0.240084 |
| 5 2 | 2 1 | 16 | | -0.100870 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.894208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.066909
Printed all double excitations greater than 0.188476
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3485810969 9.4853741564
2 0.8259859082 22.4762199003
3 0.8833928711 24.0383428252
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.930085117265349
@@ 6 2 -198.452680305968215
@@ 6 3 -198.395273343029629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1284 %
Double Excitation Contribution (+/-): 0.1737 % / 1.6979 %
||T1||/||T2|| : 7.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.976463 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.029089 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.097210 |
| 7 5 3 6 | 6 7 1 1 | 41 44 | (-) 3008 | -0.030344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2776 %
Double Excitation Contribution (+/-): 0.4094 % / 1.3130 %
||T1||/||T2|| : 7.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.973437 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.052151 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.053245 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.041892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5199 %
Double Excitation Contribution (+/-): 2.2953 % / 76.1849 %
||T1||/||T2|| : 0.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | -0.098618 |
| 1 6 | 2 1 | 40 | | 0.289005 |
| 5 2 | 1 1 | 15 | | 0.303581 |
| 5 2 | 2 1 | 16 | | -0.118728 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.828099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.092779
Printed all double excitations greater than 0.177178
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3804530137 10.3526531290
2 0.8488912708 23.0995065235
3 0.9521368079 25.9089605000
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.898213200501345
@@ 7 2 -198.429774943330699
@@ 7 3 -198.326529406284379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1761 %
Double Excitation Contribution : 9.8239 %
||T1||/||T2|| : 3.0297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.938333 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 6 1 1 1 | 41 1 | 41 | -0.065026 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.253120 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | 3389 | -0.063988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189922
Printed all double excitations greater than 0.062686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3133 %
Double Excitation Contribution : 4.6867 %
||T1||/||T2|| : 4.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.965718 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.105568 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.053359 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.047453 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.052243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195257
Printed all double excitations greater than 0.043298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1921 %
Double Excitation Contribution : 88.8079 %
||T1||/||T2|| : 0.3550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.196463 |
| 5 3 | 1 1 | 18 | | 0.240084 |
| 5 3 | 2 1 | 19 | | -0.100870 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.894208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.066909
Printed all double excitations greater than 0.188476
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3485810969 9.4853741564
2 0.8259859082 22.4762199003
3 0.8833928711 24.0383428252
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.930085117265349
@@ 7 2 -198.452680305968215
@@ 7 3 -198.395273343029629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1284 %
Double Excitation Contribution (+/-): 0.1737 % / 1.6979 %
||T1||/||T2|| : 7.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.976463 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.029089 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.097210 |
| 5 5 1 7 | 8 10 1 1 | 8 50 | (-) 3389 | -0.030344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198120
Printed all double excitations greater than 0.027361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.4762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2776 %
Double Excitation Contribution (+/-): 0.4094 % / 1.3130 %
||T1||/||T2|| : 7.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.973437 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.052151 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.053245 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.041892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198270
Printed all double excitations greater than 0.026248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5199 %
Double Excitation Contribution (+/-): 2.2953 % / 76.1849 %
||T1||/||T2|| : 0.5236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | -0.098618 |
| 1 7 | 2 1 | 43 | | 0.289005 |
| 5 3 | 1 1 | 18 | | 0.303581 |
| 5 3 | 2 1 | 19 | | -0.118728 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.828099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.092779
Printed all double excitations greater than 0.177178
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6830910617 18.5878533292
2 0.9743997632 26.5147663313
3 0.9750297472 26.5319090671
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.595575152518194
@@ 8 2 -198.304266450950990
@@ 8 3 -198.303636466982312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2842 %
Double Excitation Contribution : 99.7158 %
||T1||/||T2|| : 0.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.034226 |
| 3 6 | 1 1 | 24 | | -0.034226 |
| 6 3 | 1 1 | 14 | | -0.013772 |
| 7 2 | 1 1 | 7 | | 0.013772 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.693296 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.693296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.010662
Printed all double excitations greater than 0.199716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2679 %
Double Excitation Contribution : 4.7321 %
||T1||/||T2|| : 4.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.685333 |
| 3 6 | 1 1 | 24 | | 0.685333 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.075436 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | 0.075436 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.049253 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | 0.049253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.043507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9129 %
Double Excitation Contribution : 4.0871 %
||T1||/||T2|| : 4.8443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.686915 |
| 3 6 | 1 1 | 24 | | 0.686915 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.076193 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.076193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040433
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6863864175 18.6775245232
2 0.9499118357 25.8484159269
3 0.9716444512 26.4397904768
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.592279796674774
@@ 8 2 -198.328754378475111
@@ 8 3 -198.307021762986267
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2231 %
Double Excitation Contribution (+/-): 0.1191 % / 98.6578 %
||T1||/||T2|| : 0.1113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.071998 |
| 3 6 | 1 1 | 24 | | -0.071998 |
| 6 3 | 1 1 | 14 | | 0.026033 |
| 7 2 | 1 1 | 7 | | 0.026033 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.689648 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.689648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.022119
Printed all double excitations greater than 0.198773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6892 %
Double Excitation Contribution (+/-): 0.3517 % / 0.9591 %
||T1||/||T2|| : 8.6769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.691854 |
| 3 6 | 1 1 | 24 | | 0.691854 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037844 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.037844 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.029457 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.029457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8182 %
Double Excitation Contribution (+/-): 0.3944 % / 1.7873 %
||T1||/||T2|| : 6.6958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.693283 |
| 3 6 | 1 1 | 24 | | 0.693283 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.037891 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | -0.037891 |
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.057875 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | 0.057875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029542
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 68
Number of t2 amplitudes : 12107
Total number of amplitudes in ccsd : 12175
Iter. 1: Coupled cluster RSTAR energy : -199.2786662141777470
Iter. 1: Coupled cluster CC3 energy : -199.2952996262470720
Iter. 2: Coupled cluster CC3 energy : -199.2943616542985978
Iter. 3: Coupled cluster CC3 energy : -199.2951326075067300
Iter. 4: Coupled cluster CC3 energy : -199.2951912477326744
Iter. 5: Coupled cluster CC3 energy : -199.2951710047804283
Iter. 6: Coupled cluster CC3 energy : -199.2951702022689631
Iter. 7: Coupled cluster CC3 energy : -199.2951710910108716
Iter. 8: Coupled cluster CC3 energy : -199.2951703862087811
Iter. 9: Coupled cluster CC3 energy : -199.2951705584587216
Iter. 10: Coupled cluster CC3 energy : -199.2951704679413751
Iter. 11: Coupled cluster CC3 energy : -199.2951705040029253
Iter. 12: Coupled cluster CC3 energy : -199.2951705065120223
CC3 energy converged to within 0.10D-07 is -199.295170506512
Final 2-norm of the CC vector function: 1.49735439D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.2786662142
Total CC3 energy: -199.2951705065
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12175
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.971552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4612825653 12.5521371142
2 0.4776460421 12.9974099670
3 0.8981138901 24.4389221291
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.833887941196480
@@ 1 2 -198.817524464447132
@@ 1 3 -198.397056616363471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1567 %
Double Excitation Contribution : 99.8433 %
||T1||/||T2|| : 0.0396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009737 |
| 3 3 | 1 1 | 34 | | -0.009737 |
| 6 6 | 1 1 | 55 | | -0.024221 |
| 7 7 | 1 1 | 62 | | 0.024221 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.634103 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.634103 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.242207 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.242207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.007918
Printed all double excitations greater than 0.199843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6009 %
Double Excitation Contribution : 99.3991 %
||T1||/||T2|| : 0.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.064886 |
| 6 6 | 1 1 | 55 | | -0.024388 |
| 7 7 | 1 1 | 62 | | -0.024388 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.618523 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.618523 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.272053 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.272053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.015503
Printed all double excitations greater than 0.199398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.7775 %
Double Excitation Contribution : 49.2225 %
||T1||/||T2|| : 1.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.693127 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482816 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145215 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.287619 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.287619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.142517
Printed all double excitations greater than 0.140318
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.898114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463648 12.616493
2 0.479796 13.055917
3 0.899903 24.487615
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.463593 12.615009
2 0.479747 13.054567
3 0.899875 24.486852
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.395295237179084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1586 %
Double Excitation Contribution : 99.8414 %
||T1||/||T2|| : 0.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.009810 |
| 3 3 | 1 1 | 34 | | -0.009810 |
| 6 6 | 1 1 | 55 | | -0.024382 |
| 7 7 | 1 1 | 62 | | 0.024382 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.633417 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.633417 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.243704 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.243704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.007965
Printed all double excitations greater than 0.199841
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6036 %
Double Excitation Contribution : 99.3964 %
||T1||/||T2|| : 0.0779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.064963 |
| 6 6 | 1 1 | 55 | | -0.024524 |
| 7 7 | 1 1 | 62 | | -0.024524 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.617994 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.617994 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.273076 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.273076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.015538
Printed all double excitations greater than 0.199396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 51.4409 %
Double Excitation Contribution : 48.5591 %
||T1||/||T2|| : 1.0292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | -0.697606 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 15 15 | 6139 | -0.482545 |
| 5 5 1 1 | 2 1 2 2 | 16 15 | 6154 | 0.145682 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.282573 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.282573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.143445
Printed all double excitations greater than 0.139369
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= 0.479747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475623 12.942357
2 0.490775 13.354657
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= 0.490775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475333 12.934478
2 0.490509 13.347426
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= 0.490509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475340 12.934662
2 0.490515 13.347595
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.804655404158666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1672 %
Double Excitation Contribution : 99.8328 %
||T1||/||T2|| : 0.0409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.010218 |
| 3 3 | 1 1 | 34 | | -0.010218 |
| 6 6 | 1 1 | 55 | | -0.025074 |
| 7 7 | 1 1 | 62 | | 0.025074 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630251 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630251 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250575 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.008177
Printed all double excitations greater than 0.199833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6179 %
Double Excitation Contribution : 99.3821 %
||T1||/||T2|| : 0.0788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.065415 |
| 6 6 | 1 1 | 55 | | -0.025178 |
| 7 7 | 1 1 | 62 | | -0.025178 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.615555 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | -0.615555 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.277752 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | 0.277752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.015721
Printed all double excitations greater than 0.199381
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475737 12.945475
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475727 12.945203
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.819443024402204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1675 %
Double Excitation Contribution : 99.8325 %
||T1||/||T2|| : 0.0410
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | 0.010222 |
| 3 3 | 1 1 | 34 | | -0.010222 |
| 6 6 | 1 1 | 55 | | -0.025102 |
| 7 7 | 1 1 | 62 | | 0.025102 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 38 38 | 3087 | -0.630157 |
| 5 5 7 7 | 1 1 1 1 | 41 41 | 4692 | 0.630157 |
| 5 5 2 2 | 1 1 1 1 | 15 15 | 8554 | 0.250764 |
| 5 5 3 3 | 1 1 1 1 | 18 18 | 10090 | -0.250764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.008184
Printed all double excitations greater than 0.199832
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24282
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.064395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9223266950 25.0977860640
2 1.0077655069 27.4226944009
3 1.0639077867 28.9504035478
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.372843811540747
@@ 1 2 -198.287404999645673
@@ 1 3 -198.231262719814453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8190 %
Double Excitation Contribution (+/-): 0.2837 % / 1.8973 %
||T1||/||T2|| : 6.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.937488 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8568 %
Double Excitation Contribution (+/-): 0.3720 % / 0.7712 %
||T1||/||T2|| : 9.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.451096 |
| 2 2 | 1 1 | 27 | | 0.414828 |
| 3 3 | 1 1 | 34 | | 0.414828 |
| 6 6 | 1 1 | 55 | | 0.439161 |
| 7 7 | 1 1 | 62 | | 0.439161 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.2249 % / 0.9767 %
||T1||/||T2|| : 9.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.473434 |
| 3 3 | 1 1 | 34 | | 0.473434 |
| 6 6 | 1 1 | 55 | | -0.517953 |
| 7 7 | 1 1 | 62 | | 0.517953 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
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= 1.063908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922327 25.097787
2 1.007765 27.422684
3 1.063907 28.950389
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.231263239291764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.0978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8191 %
Double Excitation Contribution (+/-): 0.2837 % / 1.8973 %
||T1||/||T2|| : 6.6971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.937487 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059588 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029613 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8568 %
Double Excitation Contribution (+/-): 0.3720 % / 0.7712 %
||T1||/||T2|| : 9.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.451096 |
| 2 2 | 1 1 | 27 | | 0.414828 |
| 3 3 | 1 1 | 34 | | 0.414828 |
| 6 6 | 1 1 | 55 | | 0.439161 |
| 7 7 | 1 1 | 62 | | 0.439161 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021522 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7984 %
Double Excitation Contribution (+/-): 0.2249 % / 0.9767 %
||T1||/||T2|| : 9.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 27 | | -0.473434 |
| 3 3 | 1 1 | 34 | | 0.473434 |
| 6 6 | 1 1 | 55 | | -0.517953 |
| 7 7 | 1 1 | 62 | | 0.517953 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 62 55 | (-) 1946 | 0.022422 |
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | -0.022649 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.022649 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | 0.025859 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.025859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021923
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= 1.007765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922442 25.100911
2 1.007773 27.422899
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.287397489420925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8268 %
Double Excitation Contribution (+/-): 0.2827 % / 1.8906 %
||T1||/||T2|| : 6.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.937421 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059483 |
| 2 5 6 1 | 1 1 1 2 | 56 15 | (-) 7574 | -0.029520 |
| 3 5 7 1 | 1 1 1 2 | 63 15 | (-) 7987 | -0.029520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.197815
Printed all double excitations greater than 0.029484
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.4229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8604 %
Double Excitation Contribution (+/-): 0.3710 % / 0.7687 %
||T1||/||T2|| : 9.3139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 14 | | 0.450999 |
| 2 2 | 1 1 | 27 | | 0.414801 |
| 3 3 | 1 1 | 34 | | 0.414801 |
| 6 6 | 1 1 | 55 | | 0.439166 |
| 7 7 | 1 1 | 62 | | 0.439166 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 2 | 38 8 | (-) 3057 | 0.021452 |
| 5 3 7 1 | 1 1 1 2 | 41 8 | (-) 4659 | 0.021452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021351
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922606 25.105390
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.922606 25.105390
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.372564385345925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8382 %
Double Excitation Contribution (+/-): 0.2809 % / 1.8808 %
||T1||/||T2|| : 6.7275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 41 | | 0.937324 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 1 | 15 1 | (-) 6125 | 0.059362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029406
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229203303 6.0659707569
2 0.9283662386 25.2621304056
3 0.9451696368 25.7193741317
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.072250176179722
@@ 2 2 -198.366804267930519
@@ 2 3 -198.350000869669515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2577 %
Double Excitation Contribution : 6.7423 %
||T1||/||T2|| : 3.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.953640 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.194305 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.054061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193140
Printed all double excitations greater than 0.051932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3519 %
Double Excitation Contribution : 11.6481 %
||T1||/||T2|| : 2.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.912634 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.082637 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074083 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.213027 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.075552 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.187991
Printed all double excitations greater than 0.068259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9370 %
Double Excitation Contribution : 94.0630 %
||T1||/||T2|| : 0.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | 0.061759 |
| 5 6 | 1 1 | 38 | | 0.181065 |
| 5 6 | 2 1 | 39 | | 0.127325 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.228815 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.906116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.048732
Printed all double excitations greater than 0.193972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223063 6.069864
2 0.928449 25.264391
3 0.947505 25.782917
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223060 6.069771
2 0.928450 25.264410
3 0.947437 25.781079
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.347733272095837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2867 %
Double Excitation Contribution : 6.7133 %
||T1||/||T2|| : 3.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.953802 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193723 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193170
Printed all double excitations greater than 0.051820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3763 %
Double Excitation Contribution : 10.6237 %
||T1||/||T2|| : 2.9005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.917683 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.076520 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074273 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.188576 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.079307 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071448 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189078
Printed all double excitations greater than 0.065188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6556 %
Double Excitation Contribution : 94.3444 %
||T1||/||T2|| : 0.2448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 16 | | 0.063210 |
| 5 6 | 1 1 | 38 | | 0.179753 |
| 5 6 | 2 1 | 39 | | 0.117156 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | 0.230234 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | -0.907461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.047563
Printed all double excitations greater than 0.194262
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= 0.928450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223093 6.070673
2 0.928467 25.264861
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.366703926574530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2935 %
Double Excitation Contribution : 6.7065 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.953839 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.193584 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5732 %
Double Excitation Contribution : 10.4268 %
||T1||/||T2|| : 2.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 39 | | 0.918578 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | 2557 | -0.075257 |
| 6 5 5 5 | 3 8 1 1 | 33 48 | 2571 | -0.074325 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.183557 |
| 5 5 2 1 | 10 6 1 2 | 24 20 | 6720 | 0.080021 |
| 6 1 1 5 | 6 9 1 1 | 6 51 | 8376 | 0.071349 |
| 1 1 6 5 | 7 7 1 1 | 45 49 | 8307 | -0.065606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189286
Printed all double excitations greater than 0.064581
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224232 6.101666
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224231 6.101628
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.070939811422079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5059 %
Double Excitation Contribution : 6.4941 %
||T1||/||T2|| : 3.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.955022 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | 6651 | 0.189272 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | 6652 | -0.053210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050967
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.001557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1733422122 4.7168815359
2 0.8955159934 24.3682297625
3 0.9017327562 24.5373964848
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.121828294313872
@@ 2 2 -198.399654513115252
@@ 2 3 -198.393437750272057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4010 %
Double Excitation Contribution (+/-): 0.2207 % / 1.3783 %
||T1||/||T2|| : 7.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.976953 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.077100 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025400 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7485 %
Double Excitation Contribution (+/-): 2.7299 % / 66.5215 %
||T1||/||T2|| : 0.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.237477 |
| 5 6 | 1 1 | 38 | | 0.245544 |
| 5 6 | 2 1 | 39 | | 0.400127 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.773661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.110903
Printed all double excitations greater than 0.166435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8106 %
Double Excitation Contribution (+/-): 0.5054 % / 5.6841 %
||T1||/||T2|| : 3.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.347323 |
| 5 6 | 2 1 | 39 | | 0.889806 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.052845 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.193527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193712
Printed all double excitations greater than 0.049757
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720793
2 0.898111 24.438833
3 0.902157 24.548933
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720791
2 0.898102 24.438592
3 0.902155 24.548882
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.393015665396149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4090 %
Double Excitation Contribution (+/-): 0.2202 % / 1.3708 %
||T1||/||T2|| : 7.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977013 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076787 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0867 %
Double Excitation Contribution (+/-): 2.2023 % / 49.7110 %
||T1||/||T2|| : 0.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.293647 |
| 5 6 | 1 1 | 38 | | 0.244468 |
| 5 6 | 2 1 | 39 | | 0.556334 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.138689
Printed all double excitations greater than 0.144102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4271 %
Double Excitation Contribution (+/-): 0.7216 % / 13.8513 %
||T1||/||T2|| : 2.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.317966 |
| 5 6 | 2 1 | 39 | | 0.854122 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 5 8 1 1 | 19 48 | (-) 2557 | 0.079561 |
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.336004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184854
Printed all double excitations greater than 0.076349
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= 0.898102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720804
2 0.898167 24.440376
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.397003199019110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4091 %
Double Excitation Contribution (+/-): 0.2202 % / 1.3707 %
||T1||/||T2|| : 7.8651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977014 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.076779 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025350 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0871 %
Double Excitation Contribution (+/-): 2.2023 % / 49.7105 %
||T1||/||T2|| : 0.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 15 | | 0.293646 |
| 5 6 | 1 1 | 38 | | 0.244490 |
| 5 6 | 2 1 | 39 | | 0.556329 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | 0.665575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.138690
Printed all double excitations greater than 0.144101
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174458 4.747235
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174458 4.747234
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.120712868302746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4565 %
Double Excitation Contribution (+/-): 0.2171 % / 1.3264 %
||T1||/||T2|| : 7.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 38 | | 0.977365 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 5 2 2 | 9 19 | (-) 6651 | -0.074940 |
| 6 5 1 1 | 3 5 2 2 | 10 19 | (-) 6652 | 0.025029 |
| 1 5 6 1 | 12 5 1 2 | 50 19 | (-) 6692 | 0.034159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024847
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.025498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229203303 6.0659707569
2 0.9283662386 25.2621304056
3 0.9451696368 25.7193741317
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.072250176179722
@@ 3 2 -198.366804267930519
@@ 3 3 -198.350000869669515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2577 %
Double Excitation Contribution : 6.7423 %
||T1||/||T2|| : 3.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.953640 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.054061 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.194305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193140
Printed all double excitations greater than 0.051932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3519 %
Double Excitation Contribution : 11.6481 %
||T1||/||T2|| : 2.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.912634 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.082637 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074083 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.075552 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.213027 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.187991
Printed all double excitations greater than 0.068259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9370 %
Double Excitation Contribution : 94.0630 %
||T1||/||T2|| : 0.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | 0.061759 |
| 5 7 | 1 1 | 41 | | 0.181065 |
| 5 7 | 2 1 | 42 | | 0.127325 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.228815 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.906116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.048732
Printed all double excitations greater than 0.193972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.945170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223063 6.069864
2 0.928449 25.264391
3 0.947505 25.782917
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.947505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223060 6.069771
2 0.928450 25.264410
3 0.947437 25.781079
Converged root to diff. 0.000068 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.347733272095837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2867 %
Double Excitation Contribution : 6.7133 %
||T1||/||T2|| : 3.7277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.953802 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053962 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193170
Printed all double excitations greater than 0.051820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3763 %
Double Excitation Contribution : 10.6237 %
||T1||/||T2|| : 2.9005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.917683 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.076520 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074273 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.079307 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.188576 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065617 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189078
Printed all double excitations greater than 0.065188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.7811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6556 %
Double Excitation Contribution : 94.3444 %
||T1||/||T2|| : 0.2448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 19 | | 0.063210 |
| 5 7 | 1 1 | 41 | | 0.179753 |
| 5 7 | 2 1 | 42 | | 0.117156 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | 0.230234 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | -0.907461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.047563
Printed all double excitations greater than 0.194262
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= 0.928450
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223093 6.070673
2 0.928467 25.264861
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.366703926574530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2935 %
Double Excitation Contribution : 6.7065 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.953839 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053943 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.193584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5732 %
Double Excitation Contribution : 10.4268 %
||T1||/||T2|| : 2.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 42 | | 0.918578 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | 2761 | -0.075257 |
| 1 5 3 5 | 11 12 1 1 | 28 52 | 2782 | -0.074325 |
| 8 5 2 1 | 1 10 1 2 | 15 24 | 6927 | 0.080021 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.183557 |
| 3 1 5 5 | 5 11 1 1 | 36 53 | 8514 | -0.065606 |
| 1 1 7 5 | 10 12 1 1 | 51 54 | 8583 | 0.071349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.189286
Printed all double excitations greater than 0.064581
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224232 6.101666
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224231 6.101628
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.070939811422079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5059 %
Double Excitation Contribution : 6.4941 %
||T1||/||T2|| : 3.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.955022 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | 6859 | -0.053210 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | 6858 | 0.189272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.193397
Printed all double excitations greater than 0.050967
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.001557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1733422122 4.7168815359
2 0.8955159934 24.3682297625
3 0.9017327562 24.5373964848
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.121828294313872
@@ 3 2 -198.399654513115252
@@ 3 3 -198.393437750272057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4010 %
Double Excitation Contribution (+/-): 0.2207 % / 1.3783 %
||T1||/||T2|| : 7.8447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.976953 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025400 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.077100 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.7485 %
Double Excitation Contribution (+/-): 2.7299 % / 66.5215 %
||T1||/||T2|| : 0.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.237477 |
| 5 7 | 1 1 | 41 | | 0.245544 |
| 5 7 | 2 1 | 42 | | 0.400127 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.773661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9356
Printed all single excitations greater than 0.110903
Printed all double excitations greater than 0.166435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8106 %
Double Excitation Contribution (+/-): 0.5054 % / 5.6841 %
||T1||/||T2|| : 3.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.347323 |
| 5 7 | 2 1 | 42 | | 0.889806 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.052845 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.193527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.193712
Printed all double excitations greater than 0.049757
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720793
2 0.898111 24.438833
3 0.902157 24.548933
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.902157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720791
2 0.898102 24.438592
3 0.902155 24.548882
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.393015665396149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4090 %
Double Excitation Contribution (+/-): 0.2202 % / 1.3708 %
||T1||/||T2|| : 7.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977013 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076787 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025227
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0867 %
Double Excitation Contribution (+/-): 2.2023 % / 49.7110 %
||T1||/||T2|| : 0.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.293647 |
| 5 7 | 1 1 | 41 | | 0.244468 |
| 5 7 | 2 1 | 42 | | 0.556334 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.138689
Printed all double excitations greater than 0.144102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4271 %
Double Excitation Contribution (+/-): 0.7216 % / 13.8513 %
||T1||/||T2|| : 2.4212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.317966 |
| 5 7 | 2 1 | 42 | | 0.854122 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 7 12 1 1 | 7 52 | (-) 2761 | 0.079561 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.336004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.184854
Printed all double excitations greater than 0.076349
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= 0.898102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173486 4.720804
2 0.898167 24.440376
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.397003199019110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4091 %
Double Excitation Contribution (+/-): 0.2202 % / 1.3707 %
||T1||/||T2|| : 7.8651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977014 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025350 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.076779 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0871 %
Double Excitation Contribution (+/-): 2.2023 % / 49.7105 %
||T1||/||T2|| : 0.9624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.293646 |
| 5 7 | 1 1 | 41 | | 0.244490 |
| 5 7 | 2 1 | 42 | | 0.556329 |
+-----------------------------------------------------------------------------+
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | 0.665575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.138690
Printed all double excitations greater than 0.144101
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174458 4.747235
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174458 4.747234
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.120712868302746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4565 %
Double Excitation Contribution (+/-): 0.2171 % / 1.3264 %
||T1||/||T2|| : 7.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 41 | | 0.977365 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 1 9 1 2 | 1 23 | (-) 6859 | 0.025029 |
| 1 5 7 1 | 13 8 1 2 | 54 22 | (-) 6858 | -0.074940 |
| 1 5 7 1 | 7 9 1 2 | 48 23 | (-) 6906 | 0.034159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.103653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4567927707 12.4299635886
2 0.9424742448 25.6460287839
3 1.1009064069 29.9571872162
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.838377735782672
@@ 4 2 -198.352696261686674
@@ 4 3 -198.194264099655300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0799 %
Double Excitation Contribution : 99.9201 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.006912 |
| 3 2 | 1 1 | 7 | | 0.006912 |
| 6 7 | 1 1 | 31 | | -0.017277 |
| 7 6 | 1 1 | 24 | | -0.017277 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916390 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.344984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.005652
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8812 %
Double Excitation Contribution : 99.1188 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.059283 |
| 3 2 | 1 1 | 7 | | 0.059283 |
| 6 7 | 1 1 | 31 | | 0.028173 |
| 7 6 | 1 1 | 24 | | 0.028173 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340050 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.018774
Printed all double excitations greater than 0.199117
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0121 %
Double Excitation Contribution : 3.9879 %
||T1||/||T2|| : 4.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.434478 |
| 3 2 | 1 1 | 7 | | -0.434478 |
| 6 7 | 1 1 | 31 | | 0.538734 |
| 7 6 | 1 1 | 24 | | -0.538734 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039939
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= 1.100906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456889 12.432595
2 0.942649 25.650793
3 1.100905 29.957155
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.194265295045938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0799 %
Double Excitation Contribution : 99.9201 %
||T1||/||T2|| : 0.0283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.006912 |
| 3 2 | 1 1 | 7 | | 0.006912 |
| 6 7 | 1 1 | 31 | | -0.017276 |
| 7 6 | 1 1 | 24 | | -0.017276 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.916353 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.345081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.005652
Printed all double excitations greater than 0.199920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8817 %
Double Excitation Contribution : 99.1183 %
||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 | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.059302 |
| 3 2 | 1 1 | 7 | | 0.059302 |
| 6 7 | 1 1 | 31 | | 0.028182 |
| 7 6 | 1 1 | 24 | | 0.028182 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.340136 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.909726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.018780
Printed all double excitations greater than 0.199116
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0121 %
Double Excitation Contribution : 3.9879 %
||T1||/||T2|| : 4.9067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.434478 |
| 3 2 | 1 1 | 7 | | -0.434478 |
| 6 7 | 1 1 | 31 | | 0.538734 |
| 7 6 | 1 1 | 24 | | -0.538734 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 2 12 1 1 | 22 12 | 8777 | -0.048017 |
| 3 5 6 1 | 1 11 1 2 | 24 25 | 9260 | 0.048017 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | 9950 | -0.041108 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | 10433 | 0.041108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039939
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.942649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.462224 12.577750
2 0.952234 25.911601
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.952234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461913 12.569301
2 0.951681 25.896551
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.951681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461931 12.569790
2 0.951713 25.897422
Converged root to diff. -0.000032 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.343457739810560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0818 %
Double Excitation Contribution : 99.9182 %
||T1||/||T2|| : 0.0286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.007045 |
| 3 2 | 1 1 | 7 | | 0.007045 |
| 6 7 | 1 1 | 31 | | -0.017504 |
| 7 6 | 1 1 | 24 | | -0.017504 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.914326 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.349943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.005721
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0159 %
Double Excitation Contribution : 98.9841 %
||T1||/||T2|| : 0.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.063258 |
| 3 2 | 1 1 | 7 | | 0.063258 |
| 6 7 | 1 1 | 31 | | 0.031264 |
| 7 6 | 1 1 | 24 | | 0.031264 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | 0.343819 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.906825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.020159
Printed all double excitations greater than 0.198981
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.476084 12.954895
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.476084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475717 12.944919
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475727 12.945179
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.819443918062206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0871 %
Double Excitation Contribution : 99.9129 %
||T1||/||T2|| : 0.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.007380 |
| 3 2 | 1 1 | 7 | | 0.007380 |
| 6 7 | 1 1 | 31 | | -0.018104 |
| 7 6 | 1 1 | 24 | | -0.018104 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | 2198 | -0.909257 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | 6365 | 0.361843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.005904
Printed all double excitations greater than 0.199913
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.090457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4318233091 11.7505099736
2 0.8726436573 23.7458418360
3 1.0639100329 28.9504646714
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.863347197454146
@@ 4 2 -198.422526849253643
@@ 4 3 -198.231260473562770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2930 %
Double Excitation Contribution (+/-): 0.1160 % / 99.5910 %
||T1||/||T2|| : 0.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.033665 |
| 7 6 | 1 1 | 24 | | -0.033665 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.940050 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.268205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010827
Printed all double excitations greater than 0.199707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8315 %
Double Excitation Contribution (+/-): 0.1212 % / 98.0473 %
||T1||/||T2|| : 0.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.088436 |
| 3 2 | 1 1 | 7 | | 0.088436 |
| 6 7 | 1 1 | 31 | | -0.031693 |
| 7 6 | 1 1 | 24 | | 0.031693 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.263728 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.930268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.027066
Printed all double excitations greater than 0.198160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7962 %
Double Excitation Contribution (+/-): 0.2251 % / 0.9788 %
||T1||/||T2|| : 9.0592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.473483 |
| 3 2 | 1 1 | 7 | | 0.473483 |
| 6 7 | 1 1 | 31 | | 0.517898 |
| 7 6 | 1 1 | 24 | | 0.517898 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022698 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022698 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025914 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198793
Printed all double excitations greater than 0.021944
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= 1.063910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432873 11.779081
2 0.874281 23.790400
3 1.063907 28.950370
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.231263938090990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2946 %
Double Excitation Contribution (+/-): 0.1160 % / 99.5894 %
||T1||/||T2|| : 0.0544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 31 | | 0.033767 |
| 7 6 | 1 1 | 24 | | -0.033767 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.939642 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.269474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.010855
Printed all double excitations greater than 0.199705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8667 %
Double Excitation Contribution (+/-): 0.1211 % / 98.0122 %
||T1||/||T2|| : 0.1379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.089204 |
| 3 2 | 1 1 | 7 | | 0.089204 |
| 6 7 | 1 1 | 31 | | -0.032295 |
| 7 6 | 1 1 | 24 | | 0.032295 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.264772 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.929662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.027325
Printed all double excitations greater than 0.198125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7975 %
Double Excitation Contribution (+/-): 0.2249 % / 0.9776 %
||T1||/||T2|| : 9.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | 0.473484 |
| 3 2 | 1 1 | 7 | | 0.473484 |
| 6 7 | 1 1 | 31 | | 0.517903 |
| 7 6 | 1 1 | 24 | | 0.517903 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 2 | 38 8 | (-) 416 | -0.022687 |
| 3 5 1 6 | 1 4 2 1 | 8 41 | (-) 2168 | 0.022687 |
| 7 1 2 5 | 5 2 1 1 | 11 44 | (-) 9950 | -0.025891 |
| 7 2 2 6 | 7 2 1 1 | 13 57 | (-) 10433 | -0.025891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198794
Printed all double excitations greater than 0.021932
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.874281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439913 11.970655
2 0.885226 24.088228
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.885226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439528 11.960153
2 0.884628 24.071965
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.884628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439549 11.960726
2 0.884660 24.072836
Converged root to diff. -0.000032 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.410510031309627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3043 %
Double Excitation Contribution (+/-): 0.1158 % / 99.5800 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.011100 |
| 3 2 | 1 1 | 7 | | 0.011100 |
| 6 7 | 1 1 | 31 | | 0.034377 |
| 7 6 | 1 1 | 24 | | -0.034377 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.937078 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.277242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.011032
Printed all double excitations greater than 0.199695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1113 %
Double Excitation Contribution (+/-): 0.1206 % / 97.7681 %
||T1||/||T2|| : 0.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.094344 |
| 3 2 | 1 1 | 7 | | 0.094344 |
| 6 7 | 1 1 | 31 | | -0.036252 |
| 7 6 | 1 1 | 24 | | 0.036252 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | 0.271129 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.925740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.029061
Printed all double excitations greater than 0.197877
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453596 12.342972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453197 12.332122
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.453208 12.332430
Converged root to diff. -0.000011 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -198.841962025962090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3240 %
Double Excitation Contribution (+/-): 0.1155 % / 99.5605 %
||T1||/||T2|| : 0.0570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 14 | | -0.011619 |
| 3 2 | 1 1 | 7 | | 0.011619 |
| 6 7 | 1 1 | 31 | | 0.035594 |
| 7 6 | 1 1 | 24 | | -0.035594 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 38 41 | (-) 2198 | -0.932127 |
| 8 5 2 2 | 1 4 1 1 | 15 18 | (-) 6365 | 0.291723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.011384
Printed all double excitations greater than 0.199676
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11962
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.052089
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6111749010 16.6309150497
2 0.8593131657 23.3831007091
3 0.9116853829 24.8082212333
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.683995605545931
@@ 5 2 -198.435857340792836
@@ 5 3 -198.383485123590475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6170 %
Double Excitation Contribution : 5.3830 %
||T1||/||T2|| : 4.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.922763 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129253 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.066376 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.066376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.194543
Printed all double excitations greater than 0.046403
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2643 %
Double Excitation Contribution : 98.7357 %
||T1||/||T2|| : 0.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.075060 |
| 3 7 | 1 1 | 63 | | 0.075060 |
| 6 2 | 1 1 | 29 | | -0.024211 |
| 7 3 | 1 1 | 36 | | 0.024211 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.684062 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.684062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.022488
Printed all double excitations greater than 0.198732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7368 %
Double Excitation Contribution : 93.2632 %
||T1||/||T2|| : 0.2688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.072027 |
| 3 7 | 1 1 | 63 | | -0.072027 |
| 5 1 | 1 1 | 1 | | 0.217455 |
| 5 1 | 1 2 | 15 | | 0.084991 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.652096 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.652096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.051911
Printed all double excitations greater than 0.193146
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.911685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612028 16.654134
2 0.868698 23.638475
3 0.919718 25.026788
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.919718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611981 16.652856
2 0.868185 23.624511
3 0.919279 25.014845
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.919279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.611984 16.652922
2 0.868213 23.625275
3 0.919303 25.015500
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.375867755029844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6531 %
Double Excitation Contribution : 5.3469 %
||T1||/||T2|| : 4.2074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.922486 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129181 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.065268 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.065268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.194580
Printed all double excitations greater than 0.046247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5218 %
Double Excitation Contribution : 98.4782 %
||T1||/||T2|| : 0.1243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.082786 |
| 3 7 | 1 1 | 63 | | 0.082786 |
| 6 2 | 1 1 | 29 | | -0.025515 |
| 7 3 | 1 1 | 36 | | 0.025515 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.682575 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.682575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.024672
Printed all double excitations greater than 0.198472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0816 %
Double Excitation Contribution : 92.9184 %
||T1||/||T2|| : 0.2761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.077473 |
| 3 7 | 1 1 | 63 | | -0.077473 |
| 5 1 | 1 1 | 1 | | 0.221749 |
| 5 1 | 1 2 | 15 | | 0.083783 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.650232 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | -0.650232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.053223
Printed all double excitations greater than 0.192788
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= 0.868213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612277 16.660909
2 0.871431 23.712834
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= 0.871431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612260 16.660441
2 0.871231 23.707414
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= 0.871231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612261 16.660470
2 0.871244 23.707750
Converged root to diff. -0.000012 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.423926690440624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6659 %
Double Excitation Contribution : 5.3341 %
||T1||/||T2|| : 4.2128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.922381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.129135 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.064900 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.064900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.194593
Printed all double excitations greater than 0.046191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6313 %
Double Excitation Contribution : 98.3687 %
||T1||/||T2|| : 0.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.085870 |
| 3 7 | 1 1 | 63 | | 0.085870 |
| 6 2 | 1 1 | 29 | | -0.026025 |
| 7 3 | 1 1 | 36 | | 0.026025 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | -0.681982 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.681982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.025544
Printed all double excitations greater than 0.198362
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613612 16.697225
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.613612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.613606 16.697057
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.681564924058364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7245 %
Double Excitation Contribution : 5.2755 %
||T1||/||T2|| : 4.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.921929 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 2 2 | 27 15 | 993 | 0.128930 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | 5486 | 0.063187 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | 8567 | 0.063187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.194653
Printed all double excitations greater than 0.045937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 23855
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.688939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3495453913 9.5116139428
2 0.5480418977 14.9129786412
3 0.5511623818 14.9978913336
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.945625115164120
@@ 5 2 -198.747128608822749
@@ 5 3 -198.744008124698638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3549 %
Double Excitation Contribution (+/-): 0.1285 % / 0.5166 %
||T1||/||T2|| : 12.4105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.977770 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004119 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010197 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012477 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008373 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005544 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004316 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003297 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008843 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003698 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005548 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014429 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005024 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004677 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004677 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015260 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006992 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006904 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006904 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010715 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005979 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003593 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003593 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011083 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009168 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006655 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003859 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008843 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008800 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005058 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004718 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004463 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006104 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007565 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003381 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003932 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004718 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004463 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004119 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006104 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007565 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003381 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003932 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006608 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003300 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006608 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005420 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003377 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005207 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003684 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004611 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003610 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003377 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005207 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003684 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004611 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003610 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003625 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003279 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006554 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004140 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005691 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004404 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004646 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004657 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003570 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008541 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010908 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004140 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005691 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004404 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004646 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004657 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003570 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008541 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010908 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003330 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003330 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008872 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004728 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004264 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010456 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005433 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003557 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009595 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004730 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005927 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006373 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004372 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003330 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003330 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008872 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004728 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004264 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010456 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005433 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003557 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009595 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004730 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005927 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006373 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199354
Printed all double excitations greater than 0.003213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5379 %
Double Excitation Contribution (+/-): 0.1122 % / 99.3499 %
||T1||/||T2|| : 0.0735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.044679 |
| 3 7 | 1 1 | 63 | | -0.044679 |
| 6 2 | 1 1 | 29 | | -0.021781 |
| 7 3 | 1 1 | 36 | | 0.021781 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690959 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.014669
Printed all double excitations greater than 0.199461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9212 %
Double Excitation Contribution (+/-): 0.1073 % / 98.9715 %
||T1||/||T2|| : 0.0964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.047048 |
| 3 7 | 1 1 | 63 | | -0.047048 |
| 5 1 | 1 1 | 1 | | -0.021785 |
| 5 1 | 1 2 | 15 | | -0.053785 |
| 6 2 | 1 1 | 29 | | 0.020902 |
| 7 3 | 1 1 | 36 | | 0.020902 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689542 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.019196
Printed all double excitations greater than 0.199077
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= 0.551162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349744 9.517029
2 0.551014 14.993852
3 0.554115 15.078249
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= 0.554115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349741 9.516943
2 0.550952 14.992174
3 0.554054 15.076584
Converged root to diff. 0.000061 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.741116238536534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3568 %
Double Excitation Contribution (+/-): 0.1282 % / 0.5150 %
||T1||/||T2|| : 12.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.977778 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008850 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5482 %
Double Excitation Contribution (+/-): 0.1120 % / 99.3398 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.045183 |
| 3 7 | 1 1 | 63 | | -0.045183 |
| 6 2 | 1 1 | 29 | | -0.021911 |
| 7 3 | 1 1 | 36 | | 0.021911 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.014808
Printed all double excitations greater than 0.199451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9268 %
Double Excitation Contribution (+/-): 0.1071 % / 98.9661 %
||T1||/||T2|| : 0.0967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | -0.047605 |
| 3 7 | 1 1 | 63 | | -0.047605 |
| 5 1 | 1 1 | 1 | | -0.022060 |
| 5 1 | 1 2 | 15 | | -0.053138 |
| 6 2 | 1 1 | 29 | | 0.021001 |
| 7 3 | 1 1 | 36 | | 0.021001 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.689500 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.689500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.019254
Printed all double excitations greater than 0.199071
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= 0.550952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.349745 9.517034
2 0.551018 14.993972
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.744152173224336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3568 %
Double Excitation Contribution (+/-): 0.1282 % / 0.5150 %
||T1||/||T2|| : 12.4285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.977778 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004118 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010181 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012455 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008369 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005541 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004313 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003296 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008835 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003694 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005536 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014418 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005017 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004674 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004674 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015214 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006980 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005616 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006889 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006889 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010704 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005970 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003588 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003588 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011070 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009164 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006653 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003858 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008835 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008787 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005052 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004706 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004458 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006088 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007547 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003375 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003926 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004706 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004458 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004114 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006088 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007547 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003375 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003926 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003917 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006605 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003294 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003917 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006605 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005416 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003379 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005208 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003678 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004608 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003614 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003379 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005208 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003678 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004608 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003614 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003623 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003281 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006551 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004131 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005685 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004406 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004650 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004655 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003569 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003449 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008528 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010895 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004131 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005685 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004406 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004650 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004655 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003569 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003449 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008528 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010895 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003329 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003329 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008850 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004721 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004261 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010429 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005420 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003555 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009455 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004694 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005913 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006367 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004369 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003329 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003329 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008850 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004721 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004261 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010429 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005420 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003555 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009455 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004694 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005913 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006367 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5482 %
Double Excitation Contribution (+/-): 0.1120 % / 99.3398 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 56 | | 0.045183 |
| 3 7 | 1 1 | 63 | | -0.045183 |
| 6 2 | 1 1 | 29 | | -0.021911 |
| 7 3 | 1 1 | 36 | | 0.021911 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | 0.690902 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.690902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.014808
Printed all double excitations greater than 0.199451
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.349745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350018 9.524472
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350018 9.524465
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 -198.945152864127948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3590 %
Double Excitation Contribution (+/-): 0.1279 % / 0.5131 %
||T1||/||T2|| : 12.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.977786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.004116 |
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.010155 |
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.012423 |
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.008363 |
| 5 1 1 1 | 4 1 2 1 | 18 1 | (-) 18 | 0.005536 |
| 5 1 1 1 | 5 1 2 1 | 19 1 | (-) 19 | 0.004307 |
| 5 1 1 1 | 9 1 2 1 | 23 1 | (-) 23 | 0.003295 |
| 5 1 1 1 | 14 1 2 1 | 28 1 | (-) 28 | -0.008822 |
| 5 1 1 1 | 13 2 1 1 | 13 2 | (-) 82 | -0.003687 |
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 967 | -0.005519 |
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 969 | 0.014401 |
| 5 1 1 1 | 5 2 1 2 | 5 15 | (-) 971 | -0.005007 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 980 | -0.004669 |
| 5 1 1 1 | 7 2 2 2 | 21 15 | (-) 987 | -0.004669 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 993 | 0.015145 |
| 5 1 1 1 | 14 2 2 2 | 28 15 | (+) 994 | 0.006962 |
| 5 1 1 1 | 2 3 1 2 | 2 16 | (-) 1037 | -0.005615 |
| 5 1 1 1 | 12 3 1 2 | 12 16 | (-) 1047 | 0.006867 |
| 5 1 1 1 | 5 3 2 2 | 19 16 | (-) 1054 | 0.006867 |
| 5 1 1 1 | 12 3 2 2 | 26 16 | (-) 1061 | -0.010686 |
| 5 1 1 1 | 13 3 2 2 | 27 16 | (-) 1062 | 0.005958 |
| 5 1 1 1 | 11 4 1 2 | 11 17 | (-) 1115 | 0.003580 |
| 5 1 1 1 | 4 4 2 2 | 18 17 | (-) 1122 | 0.003580 |
| 5 1 1 1 | 11 4 2 2 | 25 17 | (-) 1129 | 0.011050 |
| 5 1 1 1 | 9 6 2 2 | 23 19 | (-) 1265 | 0.009158 |
| 5 1 1 1 | 8 7 2 2 | 22 20 | (-) 1333 | -0.006648 |
| 5 1 1 1 | 5 10 2 2 | 19 23 | (-) 1537 | 0.003856 |
| 6 1 2 1 | 7 1 1 1 | 35 1 | (-) 35 | -0.008822 |
| 7 1 3 1 | 6 1 1 1 | 41 1 | (-) 41 | -0.008767 |
| 7 1 3 1 | 7 1 1 1 | 42 1 | (-) 42 | 0.005045 |
| 7 1 3 1 | 6 2 1 2 | 41 15 | (-) 1007 | -0.004689 |
| 7 1 3 1 | 7 2 1 2 | 42 15 | (-) 1008 | -0.004451 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (+) 1075 | -0.006067 |
| 7 1 3 1 | 5 3 1 2 | 40 16 | (-) 1075 | 0.007523 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (+) 1143 | -0.003366 |
| 7 1 3 1 | 4 4 1 2 | 39 17 | (-) 1143 | 0.003917 |
| 1 1 5 1 | 6 2 1 2 | 48 15 | (-) 1014 | -0.004689 |
| 1 1 5 1 | 7 2 1 2 | 49 15 | (-) 1015 | -0.004451 |
| 1 1 5 1 | 13 2 1 2 | 55 15 | (-) 1021 | 0.004108 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (+) 1082 | -0.006067 |
| 1 1 5 1 | 5 3 1 2 | 47 16 | (-) 1082 | 0.007523 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (+) 1150 | -0.003366 |
| 1 1 5 1 | 4 4 1 2 | 46 17 | (-) 1150 | 0.003917 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (+) 56 | 0.003916 |
| 2 1 6 1 | 1 1 1 1 | 56 1 | (-) 56 | -0.006602 |
| 2 1 6 1 | 2 1 1 2 | 57 14 | (-) 954 | -0.003285 |
| 2 1 6 1 | 4 1 1 2 | 59 14 | (+) 956 | 0.005755 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (+) 63 | 0.003916 |
| 3 1 7 1 | 1 1 1 1 | 63 1 | (-) 63 | -0.006602 |
| 3 1 7 1 | 7 1 1 2 | 69 14 | (-) 966 | 0.005409 |
| 5 2 1 2 | 13 3 1 1 | 13 29 | (-) 1945 | -0.003382 |
| 5 2 1 2 | 12 4 1 1 | 12 30 | (-) 2013 | 0.005206 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (+) 1919 | 0.003669 |
| 2 2 6 2 | 1 2 1 1 | 56 28 | (-) 1919 | 0.004605 |
| 2 2 6 2 | 5 2 1 1 | 60 28 | (-) 1923 | 0.003618 |
| 5 3 1 3 | 6 3 1 1 | 6 36 | (-) 2421 | -0.003382 |
| 5 3 1 3 | 5 4 1 1 | 5 37 | (-) 2489 | 0.005206 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (+) 2395 | 0.003669 |
| 1 3 5 3 | 7 2 1 1 | 49 35 | (-) 2395 | 0.004605 |
| 1 3 5 3 | 11 2 1 1 | 53 35 | (-) 2399 | 0.003618 |
| 7 5 3 5 | 7 2 1 1 | 42 42 | (-) 2871 | 0.003622 |
| 7 5 3 5 | 7 6 1 1 | 42 46 | (-) 3147 | 0.003217 |
| 1 5 5 5 | 2 2 1 1 | 44 42 | (-) 2873 | -0.003283 |
| 3 5 7 5 | 6 2 1 1 | 68 42 | (-) 2897 | -0.006548 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (+) 3755 | 0.004118 |
| 6 6 2 6 | 1 1 1 1 | 29 55 | (-) 3755 | 0.005676 |
| 6 6 2 6 | 3 1 1 1 | 31 55 | (-) 3757 | -0.004409 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (+) 3759 | 0.003734 |
| 6 6 2 6 | 5 1 1 1 | 33 55 | (-) 3759 | 0.004655 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (+) 3825 | 0.004652 |
| 6 6 2 6 | 2 2 1 1 | 30 56 | (-) 3825 | 0.003566 |
| 6 6 2 6 | 3 3 1 1 | 31 57 | (-) 3895 | 0.003448 |
| 1 6 5 6 | 13 1 1 1 | 55 55 | (-) 3781 | -0.008507 |
| 1 6 5 6 | 12 2 1 1 | 54 56 | (-) 3849 | 0.010877 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (+) 4231 | 0.004118 |
| 5 7 1 7 | 8 1 2 1 | 22 62 | (-) 4231 | 0.005676 |
| 5 7 1 7 | 10 1 2 1 | 24 62 | (-) 4233 | -0.004409 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (+) 4235 | 0.003734 |
| 5 7 1 7 | 12 1 2 1 | 26 62 | (-) 4235 | 0.004655 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (+) 4301 | 0.004652 |
| 5 7 1 7 | 9 2 2 1 | 23 63 | (-) 4301 | 0.003566 |
| 5 7 1 7 | 10 3 2 1 | 24 64 | (-) 4371 | 0.003448 |
| 1 7 5 7 | 6 1 1 1 | 48 62 | (-) 4257 | -0.008507 |
| 1 7 5 7 | 5 2 1 1 | 47 63 | (-) 4325 | 0.010877 |
| 5 2 2 1 | 3 2 1 2 | 17 9 | (-) 5141 | -0.003327 |
| 5 2 2 1 | 14 2 1 2 | 28 9 | (-) 5152 | 0.003327 |
| 2 2 5 1 | 7 1 1 2 | 38 8 | (-) 5108 | -0.008816 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (+) 5450 | -0.004713 |
| 6 1 1 2 | 2 1 1 1 | 2 15 | (-) 5450 | -0.004257 |
| 6 1 1 2 | 1 1 2 1 | 8 15 | (-) 5456 | 0.010388 |
| 6 1 1 2 | 1 2 2 1 | 8 16 | (+) 5510 | 0.005403 |
| 2 1 5 2 | 1 1 1 1 | 32 15 | (-) 5480 | -0.003554 |
| 2 1 5 2 | 7 1 1 1 | 38 15 | (-) 5486 | -0.009386 |
| 1 1 6 2 | 1 1 1 1 | 39 15 | (-) 5487 | 0.004658 |
| 2 6 5 5 | 7 2 1 1 | 38 32 | (+) 6404 | 0.005894 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (+) 6458 | -0.006357 |
| 2 6 5 5 | 7 3 1 1 | 38 33 | (-) 6458 | 0.004363 |
| 8 3 2 1 | 1 2 1 2 | 15 9 | (-) 8055 | 0.003327 |
| 5 3 3 1 | 3 2 1 2 | 20 9 | (-) 8060 | 0.003327 |
| 4 3 6 1 | 3 1 1 2 | 41 8 | (-) 8027 | -0.008816 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (+) 8528 | -0.004713 |
| 7 1 1 3 | 2 1 1 1 | 2 18 | (-) 8528 | -0.004257 |
| 7 1 1 3 | 1 1 2 1 | 8 18 | (-) 8534 | 0.010388 |
| 7 1 1 3 | 1 2 2 1 | 8 19 | (+) 8588 | 0.005403 |
| 3 1 5 3 | 1 1 1 1 | 32 18 | (-) 8558 | -0.003554 |
| 4 1 6 3 | 3 1 1 1 | 41 18 | (-) 8567 | -0.009386 |
| 1 1 7 3 | 1 1 1 1 | 42 18 | (-) 8568 | 0.004658 |
| 4 7 6 5 | 3 2 1 1 | 41 32 | (+) 9323 | 0.005894 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (+) 9377 | -0.006357 |
| 4 7 6 5 | 3 3 1 1 | 41 33 | (-) 9377 | 0.004363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.003202
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688700563 10.0374648243
2 0.8081924147 21.9920343108
3 0.8482757818 23.0827582156
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.926300450258765
@@ 6 2 -198.486978091854866
@@ 6 3 -198.446894724674024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3073 %
Double Excitation Contribution : 15.6927 %
||T1||/||T2|| : 2.3178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.906945 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.341035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183638
Printed all double excitations greater than 0.079228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0156 %
Double Excitation Contribution : 88.9844 %
||T1||/||T2|| : 0.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.091772 |
| 5 2 | 1 1 | 15 | | 0.308299 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.066380
Printed all double excitations greater than 0.188663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6425 %
Double Excitation Contribution : 6.3575 %
||T1||/||T2|| : 3.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.958572 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128868 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066446 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.061110 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055872 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050428
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= 0.848276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369216 10.046887
2 0.811134 22.072081
3 0.848192 23.080487
Converged root to diff. 0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.446978188700029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4688 %
Double Excitation Contribution : 15.5312 %
||T1||/||T2|| : 2.3321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.907834 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183814
Printed all double excitations greater than 0.078819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9732 %
Double Excitation Contribution : 89.0268 %
||T1||/||T2|| : 0.3511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.092840 |
| 5 2 | 1 1 | 15 | | 0.307186 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.066252
Printed all double excitations greater than 0.188708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6619 %
Double Excitation Contribution : 6.3381 %
||T1||/||T2|| : 3.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.958681 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | 771 | 0.128162 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | 795 | -0.066394 |
| 5 5 1 6 | 4 7 2 1 | 18 44 | 2985 | -0.060831 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | 6337 | -0.055565 |
| 1 5 6 5 | 9 9 1 1 | 47 49 | 6365 | -0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193558
Printed all double excitations greater than 0.050351
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= 0.811134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369336 10.050156
2 0.812151 22.099742
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= 0.812151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369333 10.050073
2 0.812123 22.098985
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.483047724928241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5227 %
Double Excitation Contribution : 15.4773 %
||T1||/||T2|| : 2.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.908131 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.338128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183872
Printed all double excitations greater than 0.078682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9587 %
Double Excitation Contribution : 89.0413 %
||T1||/||T2|| : 0.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.093176 |
| 5 2 | 1 1 | 15 | | 0.306815 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | -0.897680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.066208
Printed all double excitations greater than 0.188723
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370662 10.086239
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370659 10.086145
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.924511491805674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0983 %
Double Excitation Contribution : 14.9017 %
||T1||/||T2|| : 2.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.911294 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | 794 | 0.330277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.184497
Printed all double excitations greater than 0.077205
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.883393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3428036240 9.3281611209
2 0.7326355392 19.9360271428
3 0.8264622723 22.4891824279
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -198.952366882522597
@@ 6 2 -198.562534967320204
@@ 6 3 -198.468708234163927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0492 %
Double Excitation Contribution (+/-): 0.1822 % / 2.7686 %
||T1||/||T2|| : 5.7349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.970743 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035336 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0447 %
Double Excitation Contribution (+/-): 2.3207 % / 76.6346 %
||T1||/||T2|| : 0.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.162768 |
| 5 2 | 1 1 | 15 | | 0.402160 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.091749
Printed all double excitations greater than 0.177714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.5615 % / 1.5045 %
||T1||/||T2|| : 6.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.973090 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063472 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031745 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050313 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
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= 0.826462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342927 9.331525
2 0.734351 19.982696
3 0.826411 22.487789
Converged root to diff. 0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.468759446311878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0675 %
Double Excitation Contribution (+/-): 0.1820 % / 2.7505 %
||T1||/||T2|| : 5.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035269 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.136170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0373 %
Double Excitation Contribution (+/-): 2.3210 % / 76.6417 %
||T1||/||T2|| : 0.5162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.163861 |
| 5 2 | 1 1 | 15 | | 0.401387 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.091733
Printed all double excitations greater than 0.177722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 0.5591 % / 1.5027 %
||T1||/||T2|| : 6.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 39 | | 0.973134 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 12 5 1 2 | 12 12 | (-) 771 | 0.063316 |
| 7 2 3 1 | 1 5 1 2 | 36 12 | (-) 795 | -0.031720 |
| 1 1 6 1 | 10 5 1 2 | 48 18 | (+) 4692 | -0.050158 |
| 5 5 2 5 | 5 9 1 1 | 19 49 | (-) 6337 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028718
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= 0.734351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343126 9.336932
2 0.737029 20.055570
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= 0.737029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343124 9.336878
2 0.736952 20.053476
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.558218783869933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0950 %
Double Excitation Contribution (+/-): 0.1818 % / 2.7231 %
||T1||/||T2|| : 5.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.971005 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.035165 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.135275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0285 %
Double Excitation Contribution (+/-): 2.3211 % / 76.6504 %
||T1||/||T2|| : 0.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 40 | | 0.165640 |
| 5 2 | 1 1 | 15 | | 0.400190 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | -0.836089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.091714
Printed all double excitations greater than 0.177732
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343911 9.358285
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343911 9.358295
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -198.951259495736764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution (+/-): 0.1813 % / 2.6207 %
||T1||/||T2|| : 5.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 15 | | 0.971597 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 20 13 | (-) 848 | -0.034779 |
| 6 2 2 1 | 7 5 1 2 | 35 12 | (-) 794 | 0.131866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033478
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11448
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.952137
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688700563 10.0374648243
2 0.8081924147 21.9920343108
3 0.8482757818 23.0827582156
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.926300450258736
@@ 7 2 -198.486978091854866
@@ 7 3 -198.446894724674053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3073 %
Double Excitation Contribution : 15.6927 %
||T1||/||T2|| : 2.3178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.906945 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.341035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.183638
Printed all double excitations greater than 0.079228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.0156 %
Double Excitation Contribution : 88.9844 %
||T1||/||T2|| : 0.3518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.091772 |
| 5 3 | 1 1 | 18 | | 0.308299 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.066380
Printed all double excitations greater than 0.188663
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6425 %
Double Excitation Contribution : 6.3575 %
||T1||/||T2|| : 3.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.958572 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128868 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066446 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.061110 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055872 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193538
Printed all double excitations greater than 0.050428
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= 0.848276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369216 10.046887
2 0.811134 22.072081
3 0.848192 23.080487
Converged root to diff. 0.000083 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.446978188700029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4688 %
Double Excitation Contribution : 15.5312 %
||T1||/||T2|| : 2.3321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.907834 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183814
Printed all double excitations greater than 0.078819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9732 %
Double Excitation Contribution : 89.0268 %
||T1||/||T2|| : 0.3511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.092840 |
| 5 3 | 1 1 | 18 | | 0.307186 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.066252
Printed all double excitations greater than 0.188708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.0805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6619 %
Double Excitation Contribution : 6.3381 %
||T1||/||T2|| : 3.8442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.958681 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | 774 | 0.128162 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | 798 | -0.066394 |
| 1 5 5 7 | 12 9 1 1 | 54 49 | 3366 | -0.060831 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | 8546 | -0.055565 |
| 1 5 7 5 | 1 13 1 1 | 42 53 | 8574 | -0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.193558
Printed all double excitations greater than 0.050351
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= 0.811134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369336 10.050156
2 0.812151 22.099742
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= 0.812151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369333 10.050073
2 0.812123 22.098985
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.483047724928269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5227 %
Double Excitation Contribution : 15.4773 %
||T1||/||T2|| : 2.3369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.908131 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.338128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.183872
Printed all double excitations greater than 0.078682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.9587 %
Double Excitation Contribution : 89.0413 %
||T1||/||T2|| : 0.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.093176 |
| 5 3 | 1 1 | 18 | | 0.306815 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | -0.897680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.066208
Printed all double excitations greater than 0.188723
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370662 10.086239
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370659 10.086145
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.924511491805674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0983 %
Double Excitation Contribution : 14.9017 %
||T1||/||T2|| : 2.3897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.911294 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | 797 | 0.330277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.184497
Printed all double excitations greater than 0.077205
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22842
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.883393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3428036240 9.3281611209
2 0.7326355392 19.9360271428
3 0.8264622723 22.4891824279
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -198.952366882522597
@@ 7 2 -198.562534967320204
@@ 7 3 -198.468708234163955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0492 %
Double Excitation Contribution (+/-): 0.1822 % / 2.7686 %
||T1||/||T2|| : 5.7349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.970743 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035336 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0447 %
Double Excitation Contribution (+/-): 2.3207 % / 76.6346 %
||T1||/||T2|| : 0.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.162768 |
| 5 3 | 1 1 | 18 | | 0.402160 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.091749
Printed all double excitations greater than 0.177714
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9340 %
Double Excitation Contribution (+/-): 0.5615 % / 1.5045 %
||T1||/||T2|| : 6.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.973090 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063472 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031745 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050313 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028747
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= 0.826462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342927 9.331525
2 0.734351 19.982696
3 0.826411 22.487789
Converged root to diff. 0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.468759446311878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0675 %
Double Excitation Contribution (+/-): 0.1820 % / 2.7505 %
||T1||/||T2|| : 5.7533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.970847 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035269 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.136170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197046
Printed all double excitations greater than 0.034249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0373 %
Double Excitation Contribution (+/-): 2.3210 % / 76.6417 %
||T1||/||T2|| : 0.5162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.163861 |
| 5 3 | 1 1 | 18 | | 0.401387 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.091733
Printed all double excitations greater than 0.177722
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 0.5591 % / 1.5027 %
||T1||/||T2|| : 6.8922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 42 | | 0.973134 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 1 5 2 2 | 15 12 | (-) 774 | 0.063316 |
| 7 3 3 1 | 4 5 1 2 | 39 12 | (-) 798 | -0.031720 |
| 3 1 5 1 | 5 9 1 2 | 36 22 | (+) 6894 | -0.050158 |
| 7 5 1 5 | 7 13 2 1 | 14 53 | (-) 8546 | 0.029487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028718
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= 0.734351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343126 9.336932
2 0.737029 20.055570
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= 0.737029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343124 9.336878
2 0.736952 20.053476
Converged root to diff. 0.000077 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.558218783869961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0950 %
Double Excitation Contribution (+/-): 0.1818 % / 2.7231 %
||T1||/||T2|| : 5.7813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.971005 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.035165 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.135275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0285 %
Double Excitation Contribution (+/-): 2.3211 % / 76.6504 %
||T1||/||T2|| : 0.5160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 43 | | 0.165640 |
| 5 3 | 1 1 | 18 | | 0.400190 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | -0.836089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.091714
Printed all double excitations greater than 0.177732
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343911 9.358285
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.343911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.343911 9.358295
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -198.951259495736764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1980 %
Double Excitation Contribution (+/-): 0.1813 % / 2.6207 %
||T1||/||T2|| : 5.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 18 | | 0.971597 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 6 2 2 | 23 13 | (-) 851 | -0.034779 |
| 7 3 3 1 | 3 5 1 2 | 38 12 | (-) 797 | 0.131866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033478
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 10938
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.975030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5375908894 14.6285922400
2 0.8645737086 23.5262473616
3 0.9742831898 26.5115942066
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.757579617083337
@@ 8 2 -198.430596797947800
@@ 8 3 -198.320887316725248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1231 %
Double Excitation Contribution : 99.8769 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021045 |
| 3 6 | 1 1 | 24 | | -0.021045 |
| 6 3 | 1 1 | 14 | | -0.010987 |
| 7 2 | 1 1 | 7 | | 0.010987 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.007016
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4092 %
Double Excitation Contribution : 98.5908 %
||T1||/||T2|| : 0.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.079498 |
| 3 6 | 1 1 | 24 | | -0.079498 |
| 6 3 | 1 1 | 14 | | -0.024964 |
| 7 2 | 1 1 | 7 | | -0.024964 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023742
Printed all double excitations greater than 0.198586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7559 %
Double Excitation Contribution : 5.2441 %
||T1||/||T2|| : 4.2508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.682732 |
| 3 6 | 1 1 | 24 | | 0.682732 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045800
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.974283
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.537609 14.629097
2 0.864623 23.527596
3 0.974282 26.511560
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.320888566264756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1231 %
Double Excitation Contribution : 99.8769 %
||T1||/||T2|| : 0.0351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021047 |
| 3 6 | 1 1 | 24 | | -0.021047 |
| 6 3 | 1 1 | 14 | | -0.010986 |
| 7 2 | 1 1 | 7 | | 0.010986 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692828 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.007017
Printed all double excitations greater than 0.199877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4092 %
Double Excitation Contribution : 98.5908 %
||T1||/||T2|| : 0.1196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.079498 |
| 3 6 | 1 1 | 24 | | -0.079498 |
| 6 3 | 1 1 | 14 | | -0.024964 |
| 7 2 | 1 1 | 7 | | -0.024964 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.683210 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.683210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.023742
Printed all double excitations greater than 0.198586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7559 %
Double Excitation Contribution : 5.2441 %
||T1||/||T2|| : 4.2508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.682732 |
| 3 6 | 1 1 | 24 | | 0.682732 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | 525 | 0.091436 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | 532 | -0.091436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045800
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= 0.864623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540277 14.701695
2 0.871653 23.718877
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= 0.871653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540110 14.697135
2 0.871217 23.707028
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= 0.871217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.540120 14.697418
2 0.871244 23.707763
Converged root to diff. -0.000027 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.423926238342034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1253 %
Double Excitation Contribution : 99.8747 %
||T1||/||T2|| : 0.0354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021270 |
| 3 6 | 1 1 | 24 | | -0.021270 |
| 6 3 | 1 1 | 14 | | -0.011053 |
| 7 2 | 1 1 | 7 | | 0.011053 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692796 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.007079
Printed all double excitations greater than 0.199875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6267 %
Double Excitation Contribution : 98.3733 %
||T1||/||T2|| : 0.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.085748 |
| 3 6 | 1 1 | 24 | | -0.085748 |
| 6 3 | 1 1 | 14 | | -0.025991 |
| 7 2 | 1 1 | 7 | | -0.025991 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | -0.682007 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.682007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.025509
Printed all double excitations greater than 0.198367
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547554 14.899691
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547396 14.895413
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.547396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.547400 14.895504
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.747770801147340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1316 %
Double Excitation Contribution : 99.8684 %
||T1||/||T2|| : 0.0363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.021906 |
| 3 6 | 1 1 | 24 | | -0.021906 |
| 6 3 | 1 1 | 14 | | -0.011215 |
| 7 2 | 1 1 | 7 | | 0.011215 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | 3350 | 0.692713 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | 6425 | -0.692713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.007254
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 21839
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.971644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5414479642 14.7335485826
2 0.7748527743 21.0848165472
3 0.9495508066 25.8385918261
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.753722542347958
@@ 8 2 -198.520317732227596
@@ 8 3 -198.345619699881325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5139 %
Double Excitation Contribution (+/-): 0.1127 % / 99.3734 %
||T1||/||T2|| : 0.0719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.043468 |
| 3 6 | 1 1 | 24 | | -0.043468 |
| 6 3 | 1 1 | 14 | | 0.021500 |
| 7 2 | 1 1 | 7 | | 0.021500 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691099 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.014338
Printed all double excitations greater than 0.199485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.0848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8124 %
Double Excitation Contribution (+/-): 0.1355 % / 98.0521 %
||T1||/||T2|| : 0.1359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.085891 |
| 3 6 | 1 1 | 24 | | -0.085891 |
| 6 3 | 1 1 | 14 | | 0.036731 |
| 7 2 | 1 1 | 7 | | -0.036731 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682485 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.026925
Printed all double excitations greater than 0.198179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2881 %
Double Excitation Contribution (+/-): 0.4720 % / 1.2399 %
||T1||/||T2|| : 7.5773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690328 |
| 3 6 | 1 1 | 24 | | 0.690328 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045274 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045274 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035337 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026168
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.541989 14.748279
2 0.776386 21.126534
3 0.949540 25.838307
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.345630176817338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5158 %
Double Excitation Contribution (+/-): 0.1127 % / 99.3715 %
||T1||/||T2|| : 0.0720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.043567 |
| 3 6 | 1 1 | 24 | | -0.043567 |
| 6 3 | 1 1 | 14 | | 0.021518 |
| 7 2 | 1 1 | 7 | | 0.021518 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691090 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.014364
Printed all double excitations greater than 0.199483
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8492 %
Double Excitation Contribution (+/-): 0.1357 % / 98.0152 %
||T1||/||T2|| : 0.1373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.086846 |
| 3 6 | 1 1 | 24 | | -0.086846 |
| 6 3 | 1 1 | 14 | | 0.036976 |
| 7 2 | 1 1 | 7 | | -0.036976 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.682268 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.682268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.027197
Printed all double excitations greater than 0.198142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2903 %
Double Excitation Contribution (+/-): 0.4712 % / 1.2384 %
||T1||/||T2|| : 7.5823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.690344 |
| 3 6 | 1 1 | 24 | | 0.690344 |
+-----------------------------------------------------------------------------+
| 7 3 3 2 | 7 2 1 1 | 42 8 | (-) 525 | 0.045240 |
| 1 3 5 2 | 7 2 1 1 | 49 8 | (-) 532 | 0.045240 |
| 6 4 1 2 | 1 1 2 1 | 8 15 | (+) 3317 | -0.035301 |
| 7 1 1 2 | 1 4 2 1 | 8 18 | (+) 6395 | -0.035301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026151
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= 0.776386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546077 14.859500
2 0.787668 21.433538
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= 0.787668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545819 14.852480
2 0.786971 21.414572
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= 0.786971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545834 14.852911
2 0.787013 21.415722
Converged root to diff. -0.000042 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.508157162877552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5300 %
Double Excitation Contribution (+/-): 0.1123 % / 99.3576 %
||T1||/||T2|| : 0.0730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.044288 |
| 3 6 | 1 1 | 24 | | -0.044288 |
| 6 3 | 1 1 | 14 | | 0.021685 |
| 7 2 | 1 1 | 7 | | 0.021685 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.691004 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.691004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.014561
Printed all double excitations greater than 0.199469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1326 %
Double Excitation Contribution (+/-): 0.1362 % / 97.7312 %
||T1||/||T2|| : 0.1476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | 0.093951 |
| 3 6 | 1 1 | 24 | | -0.093951 |
| 6 3 | 1 1 | 14 | | 0.038638 |
| 7 2 | 1 1 | 7 | | -0.038638 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | 0.680666 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.680666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.029207
Printed all double excitations greater than 0.197856
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551126 14.996898
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551016 14.993895
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.551016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.551018 14.993958
Converged root to diff. -0.000002 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -198.744152684973159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5489 %
Double Excitation Contribution (+/-): 0.1120 % / 99.3392 %
||T1||/||T2|| : 0.0743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 31 | | -0.045220 |
| 3 6 | 1 1 | 24 | | -0.045220 |
| 6 3 | 1 1 | 14 | | 0.021911 |
| 7 2 | 1 1 | 7 | | 0.021911 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 41 15 | (-) 3350 | -0.690898 |
| 3 1 5 2 | 7 4 1 1 | 38 18 | (-) 6425 | -0.690898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.014817
Printed all double excitations greater than 0.199450
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7590257569
Total MP2 energy: -199.2745261418
Total CC2 energy: -199.2806967409
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 1.0268832 | 27.94291 | 225374.814 | 93.12 |
| ^1Ag | 2 | 1.1079026 | 30.14756 | 243156.504 | 96.23 |
| ^1Ag | 3 | 1.1083356 | 30.15934 | 243251.534 | 97.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9374664 | 25.50976 | 205750.082 | 98.83 |
| ^3Ag | 2 | 1.0141737 | 27.59707 | 222585.405 | 99.28 |
| ^3Ag | 3 | 1.0685963 | 29.07798 | 234529.777 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 |
| ^1B3u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 |
| ^1B3u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 |
| ^3B3u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 |
| ^3B3u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2292414 | 6.23797 | 50312.665 | 96.29 |
| ^1B2u | 2 | 0.9240861 | 25.14566 | 202813.449 | 94.90 |
| ^1B2u | 3 | 1.0111853 | 27.51575 | 221929.509 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1779384 | 4.84195 | 39052.975 | 98.92 |
| ^3B2u | 2 | 0.9008483 | 24.51333 | 197713.342 | 98.47 |
| ^3B2u | 3 | 0.9865991 | 26.84673 | 216533.462 | 97.25 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.1035157 | 30.02819 | 242193.707 | 97.25 |
| ^1B1g | 2 | 1.1083354 | 30.15934 | 243251.492 | 96.79 |
| ^1B1g | 3 | 1.1355270 | 30.89926 | 249219.358 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0685955 | 29.07796 | 234529.607 | 99.20 |
| ^3B1g | 2 | 1.1043564 | 30.05107 | 242378.205 | 98.97 |
| ^3B1g | 3 | 1.1327957 | 30.82494 | 248619.925 | 96.65 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6260083 | 17.03455 | 137392.936 | 96.93 |
| ^1B1u | 2 | 0.9675147 | 26.32741 | 212344.929 | 95.69 |
| ^1B1u | 3 | 1.0404904 | 28.31318 | 228361.245 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3596551 | 9.78671 | 78935.175 | 99.51 |
| ^3B1u | 2 | 0.9066273 | 24.67058 | 198981.681 | 98.79 |
| ^3B1u | 3 | 0.9434327 | 25.67211 | 207059.531 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 |
| ^1B2g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 |
| ^1B2g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 |
| ^3B2g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 |
| ^3B2g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3956204 | 10.76538 | 86828.650 | 94.92 |
| ^1B3g | 2 | 0.8391077 | 22.83328 | 184162.860 | 95.33 |
| ^1B3g | 3 | 1.0563540 | 28.74485 | 231842.896 | 96.18 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3553556 | 9.66972 | 77991.538 | 98.71 |
| ^3B3g | 2 | 0.8188141 | 22.28107 | 179708.921 | 98.35 |
| ^3B3g | 3 | 1.0434266 | 28.39308 | 229005.666 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9666178 | 26.30301 | 212148.093 | 95.87 |
| ^1Au | 2 | 0.9675155 | 26.32744 | 212345.109 | 95.69 |
| ^1Au | 3 | 1.2743901 | 34.67792 | 279696.300 | 93.83 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9434335 | 25.67213 | 207059.709 | 98.51 |
| ^3Au | 2 | 0.9671940 | 26.31869 | 212274.534 | 98.32 |
| ^3Au | 3 | 1.2603031 | 34.29459 | 276604.560 | 97.36 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.2538135225
2 ^1Ag -198.1727941794
3 ^1Ag -198.1723611904
1 ^3Ag -198.3432303810
2 ^3Ag -198.2665230035
3 ^3Ag -198.2121004402
1 ^1B3u -199.0514553711
2 ^1B3u -198.3566106652
3 ^1B3u -198.2695114881
1 ^3B3u -199.1027582927
2 ^3B3u -198.3798484638
3 ^3B3u -198.2940976855
1 ^1B2u -199.0514553711
2 ^1B2u -198.3566106652
3 ^1B2u -198.2695114881
1 ^3B2u -199.1027582927
2 ^3B2u -198.3798484638
3 ^3B2u -198.2940976855
1 ^1B1g -198.1771810060
2 ^1B1g -198.1723613840
3 ^1B1g -198.1451697858
1 ^3B1g -198.2121012135
2 ^3B1g -198.1763403691
3 ^3B1g -198.1479010005
1 ^1B1u -198.6546884565
2 ^1B1u -198.3131820468
3 ^1B1u -198.2402063383
1 ^3B1u -198.9210416153
2 ^3B1u -198.3740694837
3 ^3B1u -198.3372640902
1 ^1B2g -198.8850763005
2 ^1B2g -198.4415890005
3 ^1B2g -198.2243427687
1 ^3B2g -198.9253411423
2 ^3B2g -198.4618826421
3 ^3B2g -198.2372701441
1 ^1B3g -198.8850763005
2 ^1B3g -198.4415890005
3 ^1B3g -198.2243427687
1 ^3B3g -198.9253411423
2 ^3B3g -198.4618826421
3 ^3B3g -198.2372701441
1 ^1Au -198.3140788957
2 ^1Au -198.3131812262
3 ^1Au -198.0063066190
1 ^3Au -198.3372632804
2 ^3Au -198.3135027906
3 ^3Au -198.0203936233
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.2806967409
Total CCSD energy: -199.2786662142
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6242495 | 16.98669 | 137006.918 | 0.30 |
| ^1Ag | 2 | 0.6327695 | 17.21853 | 138876.847 | 1.09 |
| ^1Ag | 3 | 0.9715524 | 26.43728 | 213231.095 | 78.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9259480 | 25.19633 | 203222.098 | 98.33 |
| ^3Ag | 2 | 1.0081144 | 27.43219 | 221255.533 | 99.12 |
| ^3Ag | 3 | 1.0643947 | 28.96365 | 233607.627 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 |
| ^1B3u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 |
| ^1B3u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 |
| ^3B3u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 |
| ^3B3u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2261298 | 6.15330 | 49629.747 | 94.86 |
| ^1B2u | 2 | 0.9320970 | 25.36365 | 204571.636 | 94.69 |
| ^1B2u | 3 | 1.0254980 | 27.90522 | 225070.800 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1747091 | 4.75408 | 38344.209 | 98.73 |
| ^3B2u | 2 | 0.9038568 | 24.59519 | 198373.628 | 98.52 |
| ^3B2u | 3 | 1.0015566 | 27.25374 | 219816.269 | 96.67 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6242494 | 16.98669 | 137006.902 | 0.16 |
| ^1B1g | 2 | 1.1010526 | 29.96116 | 241653.108 | 96.92 |
| ^1B1g | 3 | 1.1036532 | 30.03193 | 242223.887 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6077059 | 16.53652 | 133376.022 | 0.59 |
| ^3B1g | 2 | 1.0643930 | 28.96361 | 233607.270 | 99.08 |
| ^3B1g | 3 | 1.0904568 | 29.67284 | 239327.605 | 91.27 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6226989 | 16.94450 | 136666.621 | 95.59 |
| ^1B1u | 2 | 0.9743984 | 26.51473 | 213855.718 | 95.27 |
| ^1B1u | 3 | 1.0520886 | 28.62879 | 230906.757 | 87.89 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3473642 | 9.45226 | 76237.635 | 99.42 |
| ^3B1u | 2 | 0.6863863 | 18.67752 | 150644.389 | 1.22 |
| ^3B1u | 3 | 0.6889390 | 18.74699 | 151204.642 | 1.70 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 |
| ^1B2g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 |
| ^1B2g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 |
| ^3B2g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 |
| ^3B2g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3804530 | 10.35265 | 83499.784 | 90.18 |
| ^1B3g | 2 | 0.8488913 | 23.09951 | 186310.097 | 95.31 |
| ^1B3g | 3 | 0.9521368 | 25.90896 | 208969.873 | 11.19 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3485811 | 9.48537 | 76504.707 | 98.13 |
| ^3B3g | 2 | 0.8259859 | 22.47622 | 181282.951 | 98.28 |
| ^3B3g | 3 | 0.8833929 | 24.03834 | 193882.323 | 21.52 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6830911 | 18.58785 | 149921.158 | 0.28 |
| ^1Au | 2 | 0.9743998 | 26.51477 | 213856.027 | 95.27 |
| ^1Au | 3 | 0.9750297 | 26.53191 | 213994.292 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6863864 | 18.67752 | 150644.405 | 1.22 |
| ^3Au | 2 | 0.9499118 | 25.84842 | 208481.548 | 98.69 |
| ^3Au | 3 | 0.9716445 | 26.43979 | 213251.306 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.6544167601
2 ^1Ag -198.6458967363
3 ^1Ag -198.3071138486
1 ^3Ag -198.3527181978
2 ^3Ag -198.2705518199
3 ^3Ag -198.2142715402
1 ^1B3u -199.0525364480
2 ^1B3u -198.3465692469
3 ^1B3u -198.2531681823
1 ^3B3u -199.1039571423
2 ^3B3u -198.3748094492
3 ^3B3u -198.2771095903
1 ^1B2u -199.0525364480
2 ^1B2u -198.3465692469
3 ^1B2u -198.2531681823
1 ^3B2u -199.1039571423
2 ^3B2u -198.3748094492
3 ^3B2u -198.2771095903
1 ^1B1g -198.6544168317
2 ^1B1g -198.1776136269
3 ^1B1g -198.1750129696
1 ^3B1g -198.6709603364
2 ^3B1g -198.2142731664
3 ^3B1g -198.1882094021
1 ^1B1u -198.6559672660
2 ^1B1u -198.3042678570
3 ^1B1u -198.2265776088
1 ^3B1u -198.9313019869
2 ^3B1u -198.5922798689
3 ^3B1u -198.5897271689
1 ^1B2g -198.8982132005
2 ^1B2g -198.4297749433
3 ^1B2g -198.3265294063
1 ^3B2g -198.9300851173
2 ^3B2g -198.4526803060
3 ^3B2g -198.3952733430
1 ^1B3g -198.8982132005
2 ^1B3g -198.4297749433
3 ^1B3g -198.3265294063
1 ^3B3g -198.9300851173
2 ^3B3g -198.4526803060
3 ^3B3g -198.3952733430
1 ^1Au -198.5955751525
2 ^1Au -198.3042664510
3 ^1Au -198.3036364670
1 ^3Au -198.5922797967
2 ^3Au -198.3287543785
3 ^3Au -198.3070217630
Total SCF energy: -198.7590257569
Total RSTAR energy: -199.2786662142
Total CC3 energy: -199.2951705065
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4757275 | 12.94520 | 104410.113 | 0.17 |
| ^1Ag | 2 | 0.4905151 | 13.34759 | 107655.620 | 0.62 |
| ^1Ag | 3 | 0.8998753 | 24.48685 | 197499.791 | 51.44 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.9226061 | 25.10539 | 202488.636 | 97.84 |
| ^3Ag | 2 | 1.0077730 | 27.42290 | 221180.609 | 98.86 |
| ^3Ag | 3 | 1.0639073 | 28.95039 | 233500.653 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 |
| ^1B3u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 |
| ^1B3u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 |
| ^3B3u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 |
| ^3B3u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2242307 | 6.10163 | 49212.949 | 93.51 |
| ^1B2u | 2 | 0.9284666 | 25.26486 | 203774.858 | 89.57 |
| ^1B2u | 3 | 0.9474372 | 25.78108 | 207938.436 | 5.66 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.1744576 | 4.74723 | 38289.025 | 98.46 |
| ^3B2u | 2 | 0.8981673 | 24.44038 | 197124.937 | 48.09 |
| ^3B2u | 3 | 0.9021548 | 24.54888 | 198000.099 | 85.43 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4757266 | 12.94518 | 104409.917 | 0.09 |
| ^1B1g | 2 | 0.9517128 | 25.89742 | 208876.807 | 1.02 |
| ^1B1g | 3 | 1.1009052 | 29.95715 | 241620.763 | 96.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4532085 | 12.33243 | 99467.763 | 0.32 |
| ^3B1g | 2 | 0.8846605 | 24.07284 | 194160.530 | 2.11 |
| ^3B1g | 3 | 1.0639066 | 28.95037 | 233500.500 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6136056 | 16.69706 | 134670.858 | 94.72 |
| ^1B1u | 2 | 0.8712438 | 23.70775 | 191215.914 | 1.63 |
| ^1B1u | 3 | 0.9193028 | 25.01550 | 201763.631 | 7.08 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3500176 | 9.52446 | 76819.992 | 99.36 |
| ^3B1u | 2 | 0.5510183 | 14.99397 | 120934.544 | 0.55 |
| ^3B1u | 3 | 0.5540543 | 15.07658 | 121600.855 | 0.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 |
| ^1B2g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 |
| ^1B2g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 |
| ^3B2g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 |
| ^3B2g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3706590 | 10.08614 | 81350.250 | 85.10 |
| ^1B3g | 2 | 0.8121228 | 22.09899 | 178240.346 | 10.96 |
| ^1B3g | 3 | 0.8481923 | 23.08049 | 186156.695 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3439110 | 9.35829 | 75479.742 | 97.20 |
| ^3B3g | 2 | 0.7369517 | 20.05348 | 161742.206 | 21.03 |
| ^3B3g | 3 | 0.8264111 | 22.48779 | 181376.261 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5473997 | 14.89550 | 120140.347 | 0.13 |
| ^1Au | 2 | 0.8712443 | 23.70776 | 191216.013 | 1.63 |
| ^1Au | 3 | 0.9742819 | 26.51156 | 213830.168 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.5510178 | 14.99396 | 120934.432 | 0.55 |
| ^3Au | 2 | 0.7870133 | 21.41572 | 172729.462 | 2.13 |
| ^3Au | 3 | 0.9495403 | 25.83831 | 208400.012 | 98.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.8194430244
2 ^1Ag -198.8046554042
3 ^1Ag -198.3952952372
1 ^3Ag -198.3725643853
2 ^3Ag -198.2873974894
3 ^3Ag -198.2312632393
1 ^1B3u -199.0709398114
2 ^1B3u -198.3667039266
3 ^1B3u -198.3477332721
1 ^3B3u -199.1207128683
2 ^3B3u -198.3970031990
3 ^3B3u -198.3930156654
1 ^1B2u -199.0709398114
2 ^1B2u -198.3667039266
3 ^1B2u -198.3477332721
1 ^3B2u -199.1207128683
2 ^3B2u -198.3970031990
3 ^3B2u -198.3930156654
1 ^1B1g -198.8194439181
2 ^1B1g -198.3434577398
3 ^1B1g -198.1942652950
1 ^3B1g -198.8419620260
2 ^3B1g -198.4105100313
3 ^3B1g -198.2312639381
1 ^1B1u -198.6815649241
2 ^1B1u -198.4239266904
3 ^1B1u -198.3758677550
1 ^3B1u -198.9451528641
2 ^3B1u -198.7441521732
3 ^3B1u -198.7411162385
1 ^1B2g -198.9245114918
2 ^1B2g -198.4830477249
3 ^1B2g -198.4469781887
1 ^3B2g -198.9512594957
2 ^3B2g -198.5582187839
3 ^3B2g -198.4687594463
1 ^1B3g -198.9245114918
2 ^1B3g -198.4830477249
3 ^1B3g -198.4469781887
1 ^3B3g -198.9512594957
2 ^3B3g -198.5582187839
3 ^3B3g -198.4687594463
1 ^1Au -198.7477708011
2 ^1Au -198.4239262383
3 ^1Au -198.3208885663
1 ^3Au -198.7441526850
2 ^3Au -198.5081571629
3 ^3Au -198.3456301768
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9921.929 2515.870
Date and time (Linux) : Wed Oct 9 12:33:06 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 45 minutes 22 seconds
Total wall time used in DALTON: 41 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 12:33:06 2019
Host name : nazare079.cluster
Reference in New Issue View Git Blame Copy Permalink